NPASS drugs

Drug Information

Drug ID:	NPD3003
Drug Name:	carazolol
Molecular Formula:	C18H22N2O2
Canonical SMILES:	OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C
Standard InCHI:	InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3
Standard InCHIKey:	BQXQGZPYHWWCEB-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3003

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	316
0.1-0.2	1779
0.2-0.3	10147
0.3-0.4	3547
0.4-0.5	10639
0.5-0.6	2691
0.6-0.7	1295
0.7-0.8	417
0.8-0.85	49
0.85-0.9	10
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8737	NPC471080
High Similarity	0.8737	NPC469592
High Similarity	0.8667	NPC476106
High Similarity	0.8594	NPC72211
High Similarity	0.8564	NPC469594
High Similarity	0.8542	NPC70956
High Similarity	0.8542	NPC243834
High Similarity	0.8513	NPC475112
High Similarity	0.8513	NPC475085
High Similarity	0.8513	NPC291535

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Drug Structure

NPD3003 OpenBabel08211702562D 25 27 0 0 1 0 0 0 0 0999 V2000 0.8417 -4.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -5.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3695 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5271 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 -3.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 -1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 -4.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -2.3013 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6847 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 -0.4864 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 2.3005 -3.9856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 1.4595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 -2.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -1.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 -3.9858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 2.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7596 -1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	569
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	298.17
ALogP	-1.4302
MLogP	3
XLogP	3.248
HDA	3
HBD	3
Rotatable Bonds	9
TPSA	57.28
RO5 Violation	0