NPASS drugs

Drug Information

Drug ID:	NPD7212
Drug Name:	Acolbifene Hydrochloride
Molecular Formula:	C29H31NO4.ClH
Canonical SMILES:	Oc1ccc2c(c1)O[C@H](C(=C2C)c1ccc(cc1)O)c1ccc(cc1)OCCN1CCCCC1.Cl
Standard InCHI:	InChI=1S/C29H31NO4.ClH/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30;/h5-14,19,29,31-32H,2-4,15-18H2,1H3;1H/t29-;/m0./s1
Standard InCHIKey:	BYQDPIXWTVEVEA-JMAPEOGHSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7212

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	153
0.1-0.2	994
0.2-0.3	3044
0.3-0.4	9533
0.4-0.5	3419
0.5-0.6	4798
0.6-0.7	6866
0.7-0.8	2009
0.8-0.85	74
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8467	NPC76465
Intermediate Similarity	0.8467	NPC38761
Intermediate Similarity	0.8394	NPC36016
Intermediate Similarity	0.8394	NPC100099
Intermediate Similarity	0.8357	NPC149796
Intermediate Similarity	0.8345	NPC102540
Intermediate Similarity	0.8345	NPC188022
Intermediate Similarity	0.8345	NPC103420
Intermediate Similarity	0.8345	NPC285040
Intermediate Similarity	0.8345	NPC17809
Intermediate Similarity	0.8333	NPC476616
Intermediate Similarity	0.8333	NPC476617
Intermediate Similarity	0.8333	NPC476615
Intermediate Similarity	0.8286	NPC276212
Intermediate Similarity	0.8273	NPC86502
Intermediate Similarity	0.8273	NPC106914
Intermediate Similarity	0.8273	NPC197351
Intermediate Similarity	0.8273	NPC246648
Intermediate Similarity	0.8273	NPC134195
Intermediate Similarity	0.8219	NPC471522
Intermediate Similarity	0.8188	NPC54972
Intermediate Similarity	0.8175	NPC93398
Intermediate Similarity	0.8175	NPC8283
Intermediate Similarity	0.8175	NPC258979
Intermediate Similarity	0.8169	NPC222572
Intermediate Similarity	0.8169	NPC274717
Intermediate Similarity	0.8169	NPC87224
Intermediate Similarity	0.8163	NPC470307
Intermediate Similarity	0.8163	NPC470308
Intermediate Similarity	0.8156	NPC230479
Intermediate Similarity	0.8156	NPC26879
Intermediate Similarity	0.8156	NPC283049
Intermediate Similarity	0.8156	NPC50315
Intermediate Similarity	0.8138	NPC77196
Intermediate Similarity	0.8125	NPC211413
Intermediate Similarity	0.8125	NPC164804
Intermediate Similarity	0.8125	NPC118683
Intermediate Similarity	0.8125	NPC244888
Intermediate Similarity	0.8125	NPC293203
Intermediate Similarity	0.8125	NPC68205
Intermediate Similarity	0.8112	NPC134360
Intermediate Similarity	0.8102	NPC172253
Intermediate Similarity	0.8102	NPC295259
Intermediate Similarity	0.8102	NPC59561
Intermediate Similarity	0.8082	NPC296915
Intermediate Similarity	0.8082	NPC97834
Intermediate Similarity	0.8082	NPC223008
Intermediate Similarity	0.8082	NPC225696
Intermediate Similarity	0.8082	NPC198154
Intermediate Similarity	0.8082	NPC115335
Intermediate Similarity	0.8042	NPC47283
Intermediate Similarity	0.8042	NPC39064
Intermediate Similarity	0.8042	NPC38664
Intermediate Similarity	0.8042	NPC53986
Intermediate Similarity	0.8029	NPC74821
Intermediate Similarity	0.8014	NPC92805
Intermediate Similarity	0.8	NPC280653
Intermediate Similarity	0.8	NPC129784
Intermediate Similarity	0.8	NPC12875
Intermediate Similarity	0.8	NPC150011
Intermediate Similarity	0.8	NPC207892
Intermediate Similarity	0.8	NPC228369
Intermediate Similarity	0.8	NPC236014
Intermediate Similarity	0.8	NPC476166
Intermediate Similarity	0.8	NPC17343
Intermediate Similarity	0.8	NPC118114
Intermediate Similarity	0.8	NPC196765
Intermediate Similarity	0.8	NPC300875
Intermediate Similarity	0.8	NPC162801
Intermediate Similarity	0.8	NPC206224
Intermediate Similarity	0.8	NPC103799
Intermediate Similarity	0.8	NPC129106
Intermediate Similarity	0.8	NPC268917
Intermediate Similarity	0.8	NPC164574
Intermediate Similarity	0.7987	NPC235143
Intermediate Similarity	0.7987	NPC271388
Intermediate Similarity	0.7987	NPC119649
Intermediate Similarity	0.7987	NPC230956
Intermediate Similarity	0.7987	NPC205255
Intermediate Similarity	0.7986	NPC93962
Intermediate Similarity	0.7973	NPC262585
Intermediate Similarity	0.7973	NPC20829
Intermediate Similarity	0.7973	NPC18189
Intermediate Similarity	0.7959	NPC473107
Intermediate Similarity	0.7958	NPC278552
Intermediate Similarity	0.7958	NPC167571
Intermediate Similarity	0.7958	NPC207179
Intermediate Similarity	0.7945	NPC13005
Intermediate Similarity	0.7941	NPC469437
Intermediate Similarity	0.7937	NPC80759
Intermediate Similarity	0.7937	NPC79402
Intermediate Similarity	0.7931	NPC470225
Intermediate Similarity	0.7931	NPC27187
Intermediate Similarity	0.7929	NPC193364
Intermediate Similarity	0.7925	NPC221864
Intermediate Similarity	0.7908	NPC43716
Intermediate Similarity	0.7908	NPC475719
Intermediate Similarity	0.7908	NPC101255
Intermediate Similarity	0.7905	NPC15109
Intermediate Similarity	0.7905	NPC125579
Intermediate Similarity	0.7905	NPC11727
Intermediate Similarity	0.7902	NPC471215
Intermediate Similarity	0.7902	NPC262573
Intermediate Similarity	0.7891	NPC215037
Intermediate Similarity	0.7891	NPC11060
Intermediate Similarity	0.7891	NPC85435
Intermediate Similarity	0.7887	NPC159132
Intermediate Similarity	0.7883	NPC54507
Intermediate Similarity	0.7883	NPC229147
Intermediate Similarity	0.7883	NPC85292
Intermediate Similarity	0.7881	NPC277331
Intermediate Similarity	0.7881	NPC100482
Intermediate Similarity	0.7877	NPC181497
Intermediate Similarity	0.7877	NPC271945
Intermediate Similarity	0.7852	NPC141717
Intermediate Similarity	0.7843	NPC475492
Intermediate Similarity	0.7838	NPC124085
Intermediate Similarity	0.7838	NPC184677
Intermediate Similarity	0.7838	NPC117048
Intermediate Similarity	0.7832	NPC113495
Intermediate Similarity	0.7818	NPC129578
Intermediate Similarity	0.7817	NPC307020
Intermediate Similarity	0.7817	NPC255253
Intermediate Similarity	0.7815	NPC22317
Intermediate Similarity	0.781	NPC185541
Intermediate Similarity	0.781	NPC464
Intermediate Similarity	0.7801	NPC190454
Intermediate Similarity	0.7801	NPC97432
Intermediate Similarity	0.78	NPC87777
Intermediate Similarity	0.78	NPC262328
Intermediate Similarity	0.78	NPC211549
Intermediate Similarity	0.7792	NPC245974
Intermediate Similarity	0.7785	NPC94750
Intermediate Similarity	0.7785	NPC112246
Intermediate Similarity	0.7785	NPC151224
Intermediate Similarity	0.7785	NPC474206
Intermediate Similarity	0.7785	NPC121812
Intermediate Similarity	0.7785	NPC470356
Intermediate Similarity	0.7785	NPC61946
Intermediate Similarity	0.7785	NPC112939
Intermediate Similarity	0.7785	NPC473413
Intermediate Similarity	0.7778	NPC247298
Intermediate Similarity	0.777	NPC131118
Intermediate Similarity	0.777	NPC469610
Intermediate Similarity	0.7763	NPC178054
Intermediate Similarity	0.7763	NPC5155
Intermediate Similarity	0.7762	NPC270030
Intermediate Similarity	0.7762	NPC294156
Intermediate Similarity	0.7762	NPC256015
Intermediate Similarity	0.7755	NPC8899
Intermediate Similarity	0.7755	NPC472590
Intermediate Similarity	0.7751	NPC286119
Intermediate Similarity	0.7748	NPC35501
Intermediate Similarity	0.7748	NPC37428
Intermediate Similarity	0.7748	NPC144512
Intermediate Similarity	0.7748	NPC137262
Intermediate Similarity	0.7748	NPC475836
Intermediate Similarity	0.7748	NPC278600
Intermediate Similarity	0.7748	NPC47040
Intermediate Similarity	0.774	NPC471518
Intermediate Similarity	0.774	NPC471519
Intermediate Similarity	0.7738	NPC309692
Intermediate Similarity	0.7733	NPC3049
Intermediate Similarity	0.7733	NPC234952
Intermediate Similarity	0.7733	NPC16435
Intermediate Similarity	0.7733	NPC230734
Intermediate Similarity	0.7733	NPC474639
Intermediate Similarity	0.7733	NPC227503
Intermediate Similarity	0.7733	NPC306441
Intermediate Similarity	0.7727	NPC28440
Intermediate Similarity	0.7727	NPC171932
Intermediate Similarity	0.7724	NPC46978
Intermediate Similarity	0.7718	NPC131950
Intermediate Similarity	0.7718	NPC317380
Intermediate Similarity	0.7716	NPC50380
Intermediate Similarity	0.7716	NPC179250
Intermediate Similarity	0.7706	NPC251735
Intermediate Similarity	0.7706	NPC229373
Intermediate Similarity	0.7706	NPC328155
Intermediate Similarity	0.7706	NPC279228
Intermediate Similarity	0.7706	NPC49075
Intermediate Similarity	0.7706	NPC271013
Intermediate Similarity	0.7706	NPC42663
Intermediate Similarity	0.7706	NPC182052
Intermediate Similarity	0.7706	NPC7715
Intermediate Similarity	0.7706	NPC185639
Intermediate Similarity	0.7706	NPC54654
Intermediate Similarity	0.7706	NPC311973
Intermediate Similarity	0.7706	NPC90998
Intermediate Similarity	0.7706	NPC30779
Intermediate Similarity	0.7706	NPC223690
Intermediate Similarity	0.7706	NPC239824
Intermediate Similarity	0.7706	NPC8836
Intermediate Similarity	0.7706	NPC181796
Intermediate Similarity	0.7706	NPC217748
Intermediate Similarity	0.7706	NPC290005
Intermediate Similarity	0.7706	NPC290582
Intermediate Similarity	0.7706	NPC285931
Intermediate Similarity	0.7706	NPC104196
Intermediate Similarity	0.7706	NPC258657

Drug Structure

NPD7212 OpenBabel08211711362D 37 40 0 0 1 0 0 0 0 0999 V2000 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7583 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 -2.7472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 21 2 0 0 0 0 6 10 2 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 22 2 0 0 0 0 8 13 2 0 0 0 0 8 22 1 0 0 0 0 9 23 2 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 30 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 19 27 1 0 0 0 0 20 26 1 0 0 0 0 20 28 2 0 0 0 0 21 28 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 27 2 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 29 22 1 1 0 0 0 29 34 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	457.23
ALogP	-1.365
MLogP	4.1
XLogP	5.348
HDA	1
HBD	2
Rotatable Bonds	9
TPSA	62.16
RO5 Violation	1