NPASS drugs

Drug Information

Drug ID:	NPD5693
Drug Name:	Nestorone transdermal spray, Acrux
Molecular Formula:	C23H30O4
Canonical SMILES:	CC(=O)O[C@]1(C(=O)C)C(=C)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
Standard InCHI:	InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1
Standard InCHIKey:	CKFBRGLGTWAVLG-GOMYTPFNSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5693

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	158
0.1-0.2	964
0.2-0.3	3442
0.3-0.4	9033
0.4-0.5	7402
0.5-0.6	4732
0.6-0.7	3931
0.7-0.8	1186
0.8-0.85	38
0.85-0.9	3
0.9-0.95	0
0.95-1	1

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	0.9535	NPC305039
High Similarity	0.8636	NPC323765
High Similarity	0.8539	NPC195640
High Similarity	0.8523	NPC144258
Intermediate Similarity	0.8444	NPC136948
Intermediate Similarity	0.8404	NPC171395
Intermediate Similarity	0.8333	NPC472863
Intermediate Similarity	0.8333	NPC176845
Intermediate Similarity	0.8295	NPC193347
Intermediate Similarity	0.8265	NPC271266

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Drug Structure

NPD5693 OpenBabel08211708292D 27 30 0 0 1 0 0 0 0 0999 V2000 -1.6615 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 -3.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 -1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6337 -2.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0821 -1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 -0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 -1.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 -3.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8152 -0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 1.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 -2.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8984 -2.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2664 -1.8839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4498 -1.4128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6335 -1.8844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8169 -1.4133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8166 -0.4711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7003 1.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 2.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -3.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 0.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 23 1 0 0 0 0 14 24 2 0 0 0 0 15 25 2 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 17 26 2 0 0 0 0 18 8 1 1 0 0 0 18 19 1 0 0 0 0 19 9 1 6 0 0 0 19 20 1 0 0 0 0 20 7 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 1 0 0 0 23 14 1 6 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011230
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	370.21
ALogP	0.6326
MLogP	3.55
XLogP	3.109
HDA	4
HBD	0
Rotatable Bonds	6
TPSA	60.44
RO5 Violation	0