NPASS drugs

Drug Information

Drug ID:	NPD3646
Drug Name:
Molecular Formula:	C19H27NO3
Canonical SMILES:	O=C(C1(CCCCC1)c1ccccc1)OCCN1CCOCC1
Standard InCHI:	InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2
Standard InCHIKey:	RQHKZUBCUZVZEF-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3646

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	84
0.1-0.2	604
0.2-0.3	1630
0.3-0.4	5591
0.4-0.5	15316
0.5-0.6	6763
0.6-0.7	845
0.7-0.8	55
0.8-0.85	1
0.85-0.9	1
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	0.8879	NPC158854
Intermediate Similarity	0.8039	NPC9822
Intermediate Similarity	0.7769	NPC84281
Intermediate Similarity	0.7769	NPC169485
Intermediate Similarity	0.7769	NPC213126
Intermediate Similarity	0.7769	NPC317474
Intermediate Similarity	0.7769	NPC291027
Intermediate Similarity	0.7647	NPC294134
Intermediate Similarity	0.7619	NPC69496
Intermediate Similarity	0.7581	NPC474847

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Drug Structure

NPD3646 OpenBabel08211703112D 23 25 0 0 0 0 0 0 0 0999 V2000 6.2061 -3.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6203 0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3401 -3.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0721 -3.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8791 -0.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6544 0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3401 -2.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0721 -2.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1720 -0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9473 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 -1.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 0.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 -0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2061 -1.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2822 -0.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2061 -0.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 -0.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 0.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 -0.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000285
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	126402
ChEBI
CAS Number

Drug Properties

Molecular Weight	317.20
ALogP	-1.2714
MLogP	3.11
XLogP	4.715
HDA	4
HBD	0
Rotatable Bonds	6
TPSA	38.77
RO5 Violation	0