NPASS drugs

Drug Information

Drug ID:	NPD3681
Drug Name:	Cycrimine Hydrochloride
Molecular Formula:	C19H29NO.ClH
Canonical SMILES:	OC(c1ccccc1)(C1CCCC1)CCN1CCCCC1.Cl
Standard InCHI:	InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H
Standard InCHIKey:	WBCWFMFZMRFRLT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3681

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	108
0.1-0.2	760
0.2-0.3	2311
0.3-0.4	8881
0.4-0.5	12046
0.5-0.6	5748
0.6-0.7	945
0.7-0.8	89
0.8-0.85	2
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	0.8491	NPC65855
Intermediate Similarity	0.8491	NPC292758
Intermediate Similarity	0.7905	NPC228400
Intermediate Similarity	0.7905	NPC214200
Intermediate Similarity	0.7708	NPC133050
Intermediate Similarity	0.7576	NPC474354
Intermediate Similarity	0.757	NPC289381
Intermediate Similarity	0.757	NPC155847
Intermediate Similarity	0.7542	NPC321133
Intermediate Similarity	0.75	NPC474211
Intermediate Similarity	0.75	NPC327226
Intermediate Similarity	0.7475	NPC168855
Intermediate Similarity	0.7453	NPC33168
Intermediate Similarity	0.7438	NPC285394
Intermediate Similarity	0.7438	NPC307020
Intermediate Similarity	0.7429	NPC215351
Intermediate Similarity	0.7429	NPC20142
Intermediate Similarity	0.7417	NPC109151
Intermediate Similarity	0.7407	NPC469457
Intermediate Similarity	0.7364	NPC147000
Intermediate Similarity	0.7364	NPC304761
Intermediate Similarity	0.7364	NPC226778
Intermediate Similarity	0.7364	NPC150254
Intermediate Similarity	0.7339	NPC8305
Intermediate Similarity	0.7339	NPC268763
Intermediate Similarity	0.7339	NPC66177
Intermediate Similarity	0.7317	NPC65310
Intermediate Similarity	0.73	NPC95429
Intermediate Similarity	0.73	NPC304538
Intermediate Similarity	0.7297	NPC211551
Intermediate Similarity	0.7282	NPC1793
Intermediate Similarity	0.7281	NPC474149
Intermediate Similarity	0.728	NPC124802
Intermediate Similarity	0.7273	NPC291027
Intermediate Similarity	0.7273	NPC84281
Intermediate Similarity	0.7273	NPC169485
Intermediate Similarity	0.7273	NPC213126
Intermediate Similarity	0.7273	NPC317474
Intermediate Similarity	0.7255	NPC198747
Intermediate Similarity	0.725	NPC326232
Intermediate Similarity	0.7248	NPC316797
Intermediate Similarity	0.7245	NPC328178
Intermediate Similarity	0.7244	NPC313663
Intermediate Similarity	0.7222	NPC108606
Intermediate Similarity	0.7222	NPC89769
Intermediate Similarity	0.7222	NPC164514
Intermediate Similarity	0.7222	NPC303611
Intermediate Similarity	0.7222	NPC290515
Intermediate Similarity	0.7222	NPC126859
Intermediate Similarity	0.7222	NPC226096
Intermediate Similarity	0.7222	NPC259665
Intermediate Similarity	0.7212	NPC172128
Intermediate Similarity	0.7172	NPC117180
Intermediate Similarity	0.7157	NPC93843
Intermediate Similarity	0.7109	NPC3202
Intermediate Similarity	0.7105	NPC24101
Intermediate Similarity	0.7105	NPC96224
Intermediate Similarity	0.71	NPC99394
Intermediate Similarity	0.71	NPC329319
Intermediate Similarity	0.71	NPC87299
Intermediate Similarity	0.71	NPC103326
Intermediate Similarity	0.7087	NPC211237
Intermediate Similarity	0.7083	NPC189371
Intermediate Similarity	0.708	NPC191215
Intermediate Similarity	0.708	NPC231705
Intermediate Similarity	0.708	NPC274089
Intermediate Similarity	0.7075	NPC265521
Intermediate Similarity	0.7043	NPC258056
Intermediate Similarity	0.7043	NPC24777
Intermediate Similarity	0.7037	NPC21959
Intermediate Similarity	0.703	NPC477770
Intermediate Similarity	0.703	NPC172984
Intermediate Similarity	0.7023	NPC316906
Intermediate Similarity	0.7018	NPC142297
Intermediate Similarity	0.7	NPC118099
Intermediate Similarity	0.7	NPC475598
Intermediate Similarity	0.7	NPC49577
Intermediate Similarity	0.7	NPC474855
Intermediate Similarity	0.7	NPC293377
Intermediate Similarity	0.7	NPC260045
Intermediate Similarity	0.7	NPC273907
Intermediate Similarity	0.7	NPC79465
Intermediate Similarity	0.7	NPC476102
Intermediate Similarity	0.7	NPC475318
Intermediate Similarity	0.7	NPC125732
Intermediate Similarity	0.7	NPC474811
Intermediate Similarity	0.7	NPC151706
Intermediate Similarity	0.7	NPC90194
Intermediate Similarity	0.7	NPC76785
Intermediate Similarity	0.7	NPC9687
Intermediate Similarity	0.7	NPC474787
Remote Similarity	0.6991	NPC471133
Remote Similarity	0.699	NPC243166
Remote Similarity	0.699	NPC203076
Remote Similarity	0.6984	NPC305717
Remote Similarity	0.6981	NPC192
Remote Similarity	0.6981	NPC79917
Remote Similarity	0.6977	NPC149379
Remote Similarity	0.6972	NPC292730
Remote Similarity	0.6972	NPC82664
Remote Similarity	0.6972	NPC473388
Remote Similarity	0.6972	NPC132271
Remote Similarity	0.6972	NPC216520
Remote Similarity	0.6964	NPC19856
Remote Similarity	0.6964	NPC178902
Remote Similarity	0.6964	NPC68055
Remote Similarity	0.6957	NPC153690
Remote Similarity	0.6952	NPC199567
Remote Similarity	0.6952	NPC470877
Remote Similarity	0.6944	NPC151715
Remote Similarity	0.6944	NPC76938
Remote Similarity	0.6944	NPC58674
Remote Similarity	0.6939	NPC66655
Remote Similarity	0.6931	NPC14326
Remote Similarity	0.6931	NPC475199
Remote Similarity	0.6931	NPC283012
Remote Similarity	0.6923	NPC132847
Remote Similarity	0.6916	NPC304541
Remote Similarity	0.6911	NPC316896
Remote Similarity	0.6903	NPC315794
Remote Similarity	0.6897	NPC158854
Remote Similarity	0.6893	NPC99482
Remote Similarity	0.6893	NPC3210
Remote Similarity	0.6891	NPC118202
Remote Similarity	0.6887	NPC123273
Remote Similarity	0.6887	NPC177420
Remote Similarity	0.6887	NPC471307
Remote Similarity	0.6887	NPC159178
Remote Similarity	0.6887	NPC209764
Remote Similarity	0.6887	NPC74936
Remote Similarity	0.6887	NPC280347
Remote Similarity	0.6887	NPC141139
Remote Similarity	0.6887	NPC121872
Remote Similarity	0.6887	NPC316108
Remote Similarity	0.6887	NPC258219
Remote Similarity	0.6887	NPC242240
Remote Similarity	0.6887	NPC78041
Remote Similarity	0.6887	NPC318325
Remote Similarity	0.6881	NPC32714
Remote Similarity	0.6881	NPC3371
Remote Similarity	0.6881	NPC26244
Remote Similarity	0.6875	NPC69496
Remote Similarity	0.6875	NPC318154
Remote Similarity	0.6875	NPC51015
Remote Similarity	0.6869	NPC224544
Remote Similarity	0.6863	NPC146703
Remote Similarity	0.6852	NPC210497
Remote Similarity	0.6852	NPC3358
Remote Similarity	0.6852	NPC271440
Remote Similarity	0.6852	NPC162314
Remote Similarity	0.6852	NPC147284
Remote Similarity	0.6852	NPC306884
Remote Similarity	0.6852	NPC94139
Remote Similarity	0.6833	NPC317254
Remote Similarity	0.6832	NPC231986
Remote Similarity	0.6825	NPC477249
Remote Similarity	0.6825	NPC477248
Remote Similarity	0.6822	NPC55561
Remote Similarity	0.6807	NPC474544
Remote Similarity	0.6807	NPC1986
Remote Similarity	0.6797	NPC469666
Remote Similarity	0.6792	NPC113460
Remote Similarity	0.6792	NPC25493
Remote Similarity	0.6789	NPC152415
Remote Similarity	0.6789	NPC289769
Remote Similarity	0.6789	NPC303045
Remote Similarity	0.6789	NPC27323
Remote Similarity	0.6789	NPC161972
Remote Similarity	0.6789	NPC316301
Remote Similarity	0.6786	NPC72729
Remote Similarity	0.6777	NPC82963
Remote Similarity	0.6774	NPC273830
Remote Similarity	0.6769	NPC257390
Remote Similarity	0.6762	NPC305602
Remote Similarity	0.6762	NPC473031
Remote Similarity	0.6762	NPC155393
Remote Similarity	0.6762	NPC17497
Remote Similarity	0.6759	NPC45040
Remote Similarity	0.6759	NPC314690
Remote Similarity	0.6759	NPC306074
Remote Similarity	0.6759	NPC128645
Remote Similarity	0.6757	NPC6597
Remote Similarity	0.6757	NPC225464
Remote Similarity	0.6757	NPC77492
Remote Similarity	0.6757	NPC79241
Remote Similarity	0.6754	NPC323810
Remote Similarity	0.6733	NPC192623
Remote Similarity	0.6733	NPC184030
Remote Similarity	0.6733	NPC164449
Remote Similarity	0.6727	NPC25565
Remote Similarity	0.6727	NPC8392
Remote Similarity	0.6724	NPC472980
Remote Similarity	0.6724	NPC472979
Remote Similarity	0.6724	NPC27252
Remote Similarity	0.6721	NPC311737
Remote Similarity	0.6721	NPC38458
Remote Similarity	0.672	NPC26285
Remote Similarity	0.6718	NPC245836
Remote Similarity	0.6718	NPC233910
Remote Similarity	0.6716	NPC153007

Drug Structure

NPD3681 OpenBabel08211703112D 23 24 0 0 1 0 0 0 0 0999 V2000 3.7024 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5326 -4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5326 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -4.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -4.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8005 -4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 -3.0981 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8005 -3.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0991 -1.0397 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -1.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 21 23 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	287.22
ALogP	-2.2201
MLogP	3.33
XLogP	5.391
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	23.47
RO5 Violation	1