NPASS drugs

Drug Information

Drug ID:	NPD7153
Drug Name:	nuvanil
Molecular Formula:	C28H48N2O3
Canonical SMILES:	CCCCCCCC/C=CCCCCCCCC(=NCc1ccc(c(c1)OC)OCCN)O
Standard InCHI:	InChI=1S/C28H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(31)30-24-25-19-20-26(33-22-21-29)27(23-25)32-2/h10-11,19-20,23H,3-9,12-18,21-22,24,29H2,1-2H3,(H,30,31)/b11-10-
Standard InCHIKey:	BTKHXNIRAYKGMN-KHPPLWFESA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7153

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	121
0.1-0.2	953
0.2-0.3	4339
0.3-0.4	8692
0.4-0.5	3955
0.5-0.6	9069
0.6-0.7	3309
0.7-0.8	414
0.8-0.85	30
0.85-0.9	8
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	0.8897	NPC285078
High Similarity	0.8897	NPC313737
High Similarity	0.8897	NPC6854
High Similarity	0.8824	NPC93882
High Similarity	0.8824	NPC130595
High Similarity	0.8696	NPC218530
High Similarity	0.8613	NPC308885
High Similarity	0.8613	NPC255550
Intermediate Similarity	0.8485	NPC289330
Intermediate Similarity	0.8485	NPC160120

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Drug Structure

NPD7153 OpenBabel08211711362D 36 36 0 0 0 0 0 0 0 0999 V2000 2.5981 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -12.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 5 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 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 33 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 32 1 0 0 0 0 28 30 2 3 0 0 0 28 31 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001924
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	460.37
ALogP	-3.3297
MLogP	3.99
XLogP	9.011
HDA	3
HBD	2
Rotatable Bonds	25
TPSA	77.07
RO5 Violation	2