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 4
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5693

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	77448
0.1-0.2	125260
0.2-0.3	8764
0.3-0.4	256
0.4-0.5	8
0.5-0.6	3
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5574	NPC108896
Remote Similarity	0.5517	NPC321187
Remote Similarity	0.5517	NPC599870

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	0
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