NPASS drugs

Drug Information

Drug ID:	NPD4139
Drug Name:	Norethynodrel
Molecular Formula:	C20H26O2
Canonical SMILES:	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2
Standard InCHI:	InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1
Standard InCHIKey:	ICTXHFFSOAJUMG-SLHNCBLASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4139

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	118
0.1-0.2	1115
0.2-0.3	6010
0.3-0.4	11436
0.4-0.5	4674
0.5-0.6	4647
0.6-0.7	2320
0.7-0.8	536
0.8-0.85	31
0.85-0.9	2
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	1.0	NPC150506
High Similarity	0.8765	NPC472492
High Similarity	0.8642	NPC193347
Intermediate Similarity	0.8471	NPC320665
Intermediate Similarity	0.8452	NPC472494
Intermediate Similarity	0.8452	NPC472491
Intermediate Similarity	0.8434	NPC472480
Intermediate Similarity	0.8434	NPC144258
Intermediate Similarity	0.8353	NPC472493
Intermediate Similarity	0.8293	NPC201912

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Drug Structure

NPD4139 OpenBabel08211704332D 23 26 0 0 1 0 0 0 0 0999 V2000 -0.7209 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 -3.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 -1.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 -2.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 -1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 -0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 -3.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3627 -2.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0425 -2.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3624 -1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 -1.4544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6815 -1.9398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8409 -1.4548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8406 -0.4850 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 5.9108 -3.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 0.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 0.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 0 0 0 0 2 19 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 21 2 0 0 0 0 15 16 1 0 0 0 0 16 8 1 6 0 0 0 16 17 1 0 0 0 0 17 6 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 1 0 0 0 20 3 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	298.19
ALogP	1.0092
MLogP	3.44
XLogP	2.48
HDA	2
HBD	1
Rotatable Bonds	2
TPSA	37.3
RO5 Violation	0