NPASS drugs

Drug Information

Drug ID:	NPD5733
Drug Name:	Medrogestone
Molecular Formula:	C23H32O2
Canonical SMILES:	O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)C(=O)C)C)C)C
Standard InCHI:	InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17-,18+,19+,21-,22-,23+/m1/s1
Standard InCHIKey:	HCFSGRMEEXUOSS-JXEXPEPMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5733

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	112
0.1-0.2	1148
0.2-0.3	5395
0.3-0.4	11771
0.4-0.5	5838
0.5-0.6	4285
0.6-0.7	1769
0.7-0.8	459
0.8-0.85	71
0.85-0.9	23
0.9-0.95	19
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	0.9315	NPC170793
High Similarity	0.9286	NPC303613
High Similarity	0.9286	NPC474228
High Similarity	0.9286	NPC470044
High Similarity	0.9286	NPC470045
High Similarity	0.9275	NPC35734
High Similarity	0.9275	NPC159577
High Similarity	0.9275	NPC282593
High Similarity	0.9275	NPC307176
High Similarity	0.9143	NPC470078

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Drug Structure

NPD5733 OpenBabel08211708292D 25 28 0 0 1 0 0 0 0 0999 V2000 1.6793 -3.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 -0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 1.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 -1.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 -0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 0.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -2.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 -2.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1949 -2.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 -1.4524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6784 -0.9678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5179 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 -1.4519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8392 0.4842 0.0000 C 0 0 1 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 -2.5979 0.6685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -2.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 4 22 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 15 24 2 0 0 0 0 16 25 2 0 0 0 0 17 12 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 6 0 0 0 19 23 1 6 0 0 0 20 21 1 0 0 0 0 21 3 1 6 0 0 0 22 23 1 6 0 0 0 23 5 1 6 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09124
ChEMBL	CHEMBL2106825
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135446
CAS Number	977-79-7

Drug Properties

Molecular Weight	340.24
ALogP	2.0089
MLogP	3.77
XLogP	5.301
HDA	2
HBD	0
Rotatable Bonds	6
TPSA	34.14
RO5 Violation	1