NPASS drugs

Drug Information

Drug ID:	NPD4750
Drug Name:	Cannabidiol
Molecular Formula:	C21H30O2
Canonical SMILES:	CCCCCc1cc(O)c(c(c1)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C
Standard InCHI:	InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1
Standard InCHIKey:	QHMBSVQNZZTUGM-ZWKOTPCHSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4750

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	194
0.1-0.2	1159
0.2-0.3	2108
0.3-0.4	7829
0.4-0.5	6437
0.5-0.6	5174
0.6-0.7	6233
0.7-0.8	1466
0.8-0.85	178
0.85-0.9	64
0.9-0.95	37
0.95-1	11

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	NPC299568
High Similarity	1.0	NPC186385
High Similarity	0.9619	NPC319803
High Similarity	0.9615	NPC224527
High Similarity	0.9604	NPC37802
High Similarity	0.951	NPC201662
High Similarity	0.951	NPC99836
High Similarity	0.951	NPC12640
High Similarity	0.9505	NPC227458
High Similarity	0.9505	NPC218879

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Drug Structure

NPD4750 OpenBabel08211705272D 25 26 0 0 1 0 0 0 0 0999 V2000 5.0037 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 3.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0037 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1698 -1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 0.4815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6679 0.9630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -1.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 1.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -2.4074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 14 2 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 17 14 1 6 0 0 0 17 18 1 0 0 0 0 18 21 1 1 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000386
DrugBank	DB09061
ChEMBL	CHEMBL190461
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	644019
ChEBI	69478
CAS Number	13956-29-1

Drug Properties

Molecular Weight	314.22
ALogP	0.55
MLogP	3.55
XLogP	6.336
HDA	0
HBD	2
Rotatable Bonds	11
TPSA	40.46
RO5 Violation	1