NPASS drugs

Drug Information

Drug ID:	NPD6940
Drug Name:	cordil
Molecular Formula:	C27H45NO7
Canonical SMILES:	COC(=O)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)N
Standard InCHI:	InChI=1S/C27H45NO7/c1-14-20(29)21(30)22(31)24(34-14)35-16-7-10-25(2)15(13-16)5-6-18-17(25)8-11-26(3)19(23(32)33-4)9-12-27(18,26)28/h14-22,24,29-31H,5-13,28H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+,24-,25-,26+,27-/m0/s1
Standard InCHIKey:	HKWLCBGLVAWZRK-CBYCSKBWSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6940

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	155
0.1-0.2	1455
0.2-0.3	6420
0.3-0.4	12091
0.4-0.5	5319
0.5-0.6	3869
0.6-0.7	1520
0.7-0.8	61
0.8-0.85	0
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	0.7818	NPC472273
Intermediate Similarity	0.7636	NPC215570
Intermediate Similarity	0.75	NPC28224
Intermediate Similarity	0.7436	NPC317534
Intermediate Similarity	0.7414	NPC469827
Intermediate Similarity	0.7368	NPC20028
Intermediate Similarity	0.7368	NPC41843
Intermediate Similarity	0.7333	NPC34977
Intermediate Similarity	0.7333	NPC246399
Intermediate Similarity	0.7304	NPC477172
Intermediate Similarity	0.7288	NPC203974
Intermediate Similarity	0.7241	NPC80191
Intermediate Similarity	0.7241	NPC94919
Intermediate Similarity	0.7241	NPC310031
Intermediate Similarity	0.7232	NPC191915
Intermediate Similarity	0.7232	NPC151214
Intermediate Similarity	0.7227	NPC472079
Intermediate Similarity	0.7227	NPC230888
Intermediate Similarity	0.7227	NPC469826
Intermediate Similarity	0.7227	NPC88744
Intermediate Similarity	0.7193	NPC471241
Intermediate Similarity	0.7179	NPC34562
Intermediate Similarity	0.7168	NPC57964
Intermediate Similarity	0.7168	NPC94582
Intermediate Similarity	0.7167	NPC240125
Intermediate Similarity	0.7167	NPC469825
Intermediate Similarity	0.7167	NPC51947
Intermediate Similarity	0.7167	NPC473844
Intermediate Similarity	0.7167	NPC91583
Intermediate Similarity	0.7167	NPC228190
Intermediate Similarity	0.7167	NPC236753
Intermediate Similarity	0.713	NPC290612
Intermediate Similarity	0.7105	NPC296936
Intermediate Similarity	0.7105	NPC238796
Intermediate Similarity	0.7105	NPC252056
Intermediate Similarity	0.7105	NPC237071
Intermediate Similarity	0.7105	NPC203434
Intermediate Similarity	0.7105	NPC475785
Intermediate Similarity	0.7059	NPC215408
Intermediate Similarity	0.7049	NPC240734
Intermediate Similarity	0.7049	NPC11035
Intermediate Similarity	0.7049	NPC272242
Intermediate Similarity	0.7049	NPC275668
Intermediate Similarity	0.7049	NPC469824
Intermediate Similarity	0.7049	NPC204392
Intermediate Similarity	0.7049	NPC1876
Intermediate Similarity	0.7049	NPC91838
Intermediate Similarity	0.7043	NPC473555
Intermediate Similarity	0.7043	NPC278939
Intermediate Similarity	0.7043	NPC471770
Intermediate Similarity	0.7043	NPC470591
Intermediate Similarity	0.7043	NPC210157
Intermediate Similarity	0.704	NPC221196
Intermediate Similarity	0.704	NPC39485
Intermediate Similarity	0.7034	NPC107385
Intermediate Similarity	0.7025	NPC208333
Intermediate Similarity	0.7025	NPC227879
Intermediate Similarity	0.7023	NPC212106
Intermediate Similarity	0.7	NPC43912
Intermediate Similarity	0.7	NPC287269
Intermediate Similarity	0.7	NPC140446
Remote Similarity	0.6992	NPC477489
Remote Similarity	0.6992	NPC470543
Remote Similarity	0.6992	NPC243572
Remote Similarity	0.6983	NPC157739
Remote Similarity	0.6975	NPC470167
Remote Similarity	0.6964	NPC18536
Remote Similarity	0.6964	NPC50443
Remote Similarity	0.6957	NPC475765
Remote Similarity	0.6949	NPC470172
Remote Similarity	0.6942	NPC224414
Remote Similarity	0.6942	NPC475319
Remote Similarity	0.6942	NPC202898
Remote Similarity	0.6942	NPC92890
Remote Similarity	0.6942	NPC295389
Remote Similarity	0.694	NPC262050
Remote Similarity	0.6937	NPC281004
Remote Similarity	0.6935	NPC102619
Remote Similarity	0.6935	NPC73986
Remote Similarity	0.6935	NPC146563
Remote Similarity	0.6923	NPC317019
Remote Similarity	0.6923	NPC470030
Remote Similarity	0.6911	NPC285410
Remote Similarity	0.6911	NPC250481
Remote Similarity	0.6911	NPC263827
Remote Similarity	0.6909	NPC471411
Remote Similarity	0.6909	NPC471410
Remote Similarity	0.6903	NPC475878
Remote Similarity	0.6891	NPC473406
Remote Similarity	0.6889	NPC477072
Remote Similarity	0.6885	NPC273002
Remote Similarity	0.6885	NPC477070
Remote Similarity	0.6885	NPC220836
Remote Similarity	0.6885	NPC477069
Remote Similarity	0.6885	NPC473817
Remote Similarity	0.6885	NPC94086
Remote Similarity	0.6885	NPC8431
Remote Similarity	0.6885	NPC92297
Remote Similarity	0.6885	NPC233433
Remote Similarity	0.688	NPC79193
Remote Similarity	0.688	NPC469821
Remote Similarity	0.688	NPC54395
Remote Similarity	0.6875	NPC131466
Remote Similarity	0.6875	NPC82955
Remote Similarity	0.6875	NPC102725
Remote Similarity	0.6875	NPC473472
Remote Similarity	0.6864	NPC472081
Remote Similarity	0.6864	NPC476839
Remote Similarity	0.6864	NPC475574
Remote Similarity	0.6864	NPC108227
Remote Similarity	0.6864	NPC178853
Remote Similarity	0.6864	NPC476512
Remote Similarity	0.6864	NPC476838
Remote Similarity	0.686	NPC126753
Remote Similarity	0.6855	NPC477253
Remote Similarity	0.6852	NPC121121
Remote Similarity	0.6847	NPC252714
Remote Similarity	0.6842	NPC161035
Remote Similarity	0.6833	NPC100078
Remote Similarity	0.6829	NPC106760
Remote Similarity	0.6829	NPC129340
Remote Similarity	0.6825	NPC476502
Remote Similarity	0.6825	NPC469820
Remote Similarity	0.6825	NPC137414
Remote Similarity	0.6825	NPC469823
Remote Similarity	0.6814	NPC473542
Remote Similarity	0.6814	NPC77756
Remote Similarity	0.6814	NPC65550
Remote Similarity	0.6814	NPC279329
Remote Similarity	0.6814	NPC223143
Remote Similarity	0.681	NPC193785
Remote Similarity	0.681	NPC116683
Remote Similarity	0.681	NPC156377
Remote Similarity	0.6807	NPC470029
Remote Similarity	0.6807	NPC213528
Remote Similarity	0.6807	NPC80640
Remote Similarity	0.6807	NPC471254
Remote Similarity	0.6807	NPC244969
Remote Similarity	0.6807	NPC310138
Remote Similarity	0.6807	NPC114700
Remote Similarity	0.6807	NPC134967
Remote Similarity	0.6803	NPC195708
Remote Similarity	0.6803	NPC207693
Remote Similarity	0.6789	NPC213737
Remote Similarity	0.6789	NPC475820
Remote Similarity	0.6789	NPC474284
Remote Similarity	0.6789	NPC474253
Remote Similarity	0.6789	NPC474346
Remote Similarity	0.678	NPC80417
Remote Similarity	0.6777	NPC166079
Remote Similarity	0.6774	NPC274833
Remote Similarity	0.6774	NPC477073
Remote Similarity	0.6774	NPC473062
Remote Similarity	0.6772	NPC156651
Remote Similarity	0.6772	NPC179429
Remote Similarity	0.6754	NPC5632
Remote Similarity	0.6754	NPC293609
Remote Similarity	0.6754	NPC473637
Remote Similarity	0.6754	NPC229801
Remote Similarity	0.6754	NPC36372
Remote Similarity	0.6754	NPC307167
Remote Similarity	0.6754	NPC149966
Remote Similarity	0.6754	NPC473830
Remote Similarity	0.6754	NPC204881
Remote Similarity	0.6754	NPC210759
Remote Similarity	0.6754	NPC476668
Remote Similarity	0.675	NPC476837
Remote Similarity	0.675	NPC97260
Remote Similarity	0.675	NPC139181
Remote Similarity	0.675	NPC471253
Remote Similarity	0.6748	NPC22709
Remote Similarity	0.6748	NPC265655
Remote Similarity	0.6741	NPC475472
Remote Similarity	0.6729	NPC80891
Remote Similarity	0.6729	NPC201276
Remote Similarity	0.6727	NPC473336
Remote Similarity	0.6727	NPC471044
Remote Similarity	0.6727	NPC473299
Remote Similarity	0.6724	NPC305808
Remote Similarity	0.6724	NPC21897
Remote Similarity	0.6723	NPC478181
Remote Similarity	0.672	NPC207845
Remote Similarity	0.672	NPC472719
Remote Similarity	0.672	NPC477492
Remote Similarity	0.672	NPC233003
Remote Similarity	0.6719	NPC469822
Remote Similarity	0.6719	NPC239293
Remote Similarity	0.6718	NPC473477
Remote Similarity	0.6697	NPC208912
Remote Similarity	0.6697	NPC2096
Remote Similarity	0.6696	NPC172838
Remote Similarity	0.6696	NPC137004
Remote Similarity	0.6696	NPC149400
Remote Similarity	0.6696	NPC476669
Remote Similarity	0.6696	NPC48339
Remote Similarity	0.6696	NPC311246
Remote Similarity	0.6696	NPC88962
Remote Similarity	0.6696	NPC277774
Remote Similarity	0.6696	NPC325828
Remote Similarity	0.6696	NPC297348

Drug Structure

NPD6940 OpenBabel08211710072D 40 44 0 0 1 0 0 0 0 0999 V2000 -6.0200 1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 3.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 -1.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 -1.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1603 -0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 1.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 -1.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2198 0.3036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4969 -1.4415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1603 -1.4414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6646 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8323 -0.4805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8323 1.4409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1334 0.0069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3333 -0.9326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6195 -1.5754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8325 2.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7060 -1.2787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4969 -0.4805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.9604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.9209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8471 0.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2468 -1.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8194 -2.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2683 3.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 2.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5061 -0.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -1.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 -2.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 -2.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6473 1.5893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9606 -0.5864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7330 -2.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 26 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 1 1 6 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 15 25 1 6 0 0 0 16 35 1 1 0 0 0 17 18 1 0 0 0 0 17 25 1 1 0 0 0 18 27 1 6 0 0 0 19 23 1 0 0 0 0 19 26 1 1 0 0 0 20 21 1 0 0 0 0 20 29 1 1 0 0 0 21 22 1 0 0 0 0 21 30 1 6 0 0 0 22 24 1 0 0 0 0 22 31 1 6 0 0 0 23 32 2 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 1 0 0 0 25 2 1 1 0 0 0 26 27 1 1 0 0 0 27 28 1 1 0 0 0 28 36 1 0 0 0 0 28 37 1 0 0 0 0 29 38 1 0 0 0 0 30 39 1 0 0 0 0 31 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004319
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	495.32
ALogP	-1.6576
MLogP	3.55
XLogP	3.295
HDA	8
HBD	4
Rotatable Bonds	12
TPSA	131.47
RO5 Violation	0