NPASS drugs

Drug Information

Drug ID:	NPD7313
Drug Name:	Buprenorphine
Molecular Formula:	C29H41NO4
Canonical SMILES:	CO[C@@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O
Standard InCHI:	InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
Standard InCHIKey:	RMRJXGBAOAMLHD-CTAPUXPBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7313

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	235
0.1-0.2	1131
0.2-0.3	2556
0.3-0.4	7026
0.4-0.5	6526
0.5-0.6	7013
0.6-0.7	5451
0.7-0.8	869
0.8-0.85	77
0.85-0.9	3
0.9-0.95	1
0.95-1	2

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC305847
High Similarity	0.9939	NPC302449
High Similarity	0.9152	NPC124657
High Similarity	0.8727	NPC180756
High Similarity	0.8727	NPC323443
High Similarity	0.8613	NPC329969
Intermediate Similarity	0.8466	NPC99179
Intermediate Similarity	0.843	NPC145832
Intermediate Similarity	0.843	NPC306555
Intermediate Similarity	0.843	NPC474931

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Drug Structure

NPD7313 OpenBabel08211711362D 36 42 0 0 1 0 0 0 0 0999 V2000 0.4430 -4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -3.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -3.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 -2.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 -0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2001 -1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9840 -0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 -1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4463 0.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 -1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 -1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 -0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4463 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 -0.4175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -3.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.5561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7232 -0.4175 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 0.7232 -1.2526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1695 -0.4175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 2.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -2.5561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 -1.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 3.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -3.3235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 12 13 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 31 1 0 0 0 0 20 26 1 0 0 0 0 20 29 1 1 0 0 0 21 27 1 6 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 34 1 0 0 0 0 24 28 1 1 0 0 0 24 29 1 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 26 4 1 1 0 0 0 26 32 1 0 0 0 0 27 28 1 6 0 0 0 28 12 1 6 0 0 0 29 11 1 6 0 0 0 29 33 1 0 0 0 0 31 35 1 0 0 0 0 32 36 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	467.30
ALogP	0.8142
MLogP	4.1
XLogP	3.187
HDA	5
HBD	2
Rotatable Bonds	12
TPSA	62.16
RO5 Violation	0