NPASS drugs

Drug Information

Drug ID:	NPD3635
Drug Name:	Pentazocine Lactate
Molecular Formula:	C19H27NO.C3H6O3
Canonical SMILES:	OC(=O)C(O)C.CC(=CCN1CC[C@@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C)C
Standard InCHI:	"InChI=1S/C19H27NO.C3H6O3/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;1-2(4)3(5)6/h5-7,12,14,18,21H,8-11H2,1-4H3;2,4H,1H3,(H,5,6)/t14-,18+,19+;/m0./s1"
Standard InCHIKey:	QNLDTXPVZPRSAM-DTOXXUQYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3635

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	68350
0.1-0.2	137185
0.2-0.3	6148
0.3-0.4	41
0.4-0.5	2
0.5-0.6	2
0.6-0.7	5
0.7-0.8	0
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8421	NPC99681
Intermediate Similarity	0.8421	NPC66177
Intermediate Similarity	0.8421	NPC268763
Intermediate Similarity	0.8421	NPC310909
Intermediate Similarity	0.8421	NPC8305
Intermediate Similarity	0.8421	NPC609479
Intermediate Similarity	0.8421	NPC609598
Remote Similarity	0.6029	NPC259665
Remote Similarity	0.6029	NPC126859
Remote Similarity	0.6029	NPC89769
Remote Similarity	0.6029	NPC603520
Remote Similarity	0.6029	NPC607296
Remote Similarity	0.5068	NPC124802
Remote Similarity	0.5068	NPC609824

Drug Structure

NPD3635 OpenBabel08211703112D 30 31 0 0 1 0 0 0 0 0999 V2000 9.0030 -1.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2270 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6755 -3.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -3.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 -1.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4512 -1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 -3.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 -1.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 -2.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3473 -0.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 -2.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2271 -1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1233 -2.2591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5710 -1.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 -2.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 -1.3628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3473 -2.7072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8994 -1.8108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 -2.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 -4.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 -5.0222 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2751 -5.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 -5.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -5.0222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2751 -6.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -2.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 -5.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 -6.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 6 0 0 0 15 17 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 11 1 1 0 0 0 18 20 1 0 0 0 0 19 4 1 6 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	285.21
ALogP	1.8055
MLogP	3.33
XLogP	4.091
HDA	1
HBD	1
Rotatable Bonds	7
TPSA	23.47
RO5 Violation	0