NPASS drugs

Drug Information

Drug ID:	NPD4753
Drug Name:	Cortodoxone
Molecular Formula:	C21H30O4
Canonical SMILES:	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
Standard InCHIKey:	WHBHBVVOGNECLV-OBQKJFGGSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4753

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	119
0.1-0.2	746
0.2-0.3	3375
0.3-0.4	9092
0.4-0.5	7220
0.5-0.6	4181
0.6-0.7	4103
0.7-0.8	1792
0.8-0.85	195
0.85-0.9	51
0.9-0.95	13
0.95-1	3

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	NPC326627
High Similarity	1.0	NPC310010
High Similarity	0.9651	NPC233118
High Similarity	0.9398	NPC237712
High Similarity	0.9398	NPC144258
High Similarity	0.9222	NPC18509
High Similarity	0.9176	NPC327115
High Similarity	0.9167	NPC329043
High Similarity	0.9167	NPC161423
High Similarity	0.9167	NPC58841

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Drug Structure

NPD4753 OpenBabel08211705272D 27 30 0 0 1 0 0 0 0 0999 V2000 3.3714 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 -3.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 -2.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 -1.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -1.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 -0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 -2.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 -2.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 -1.9452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5288 -1.4584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8432 -1.4589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 -1.9447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8429 -0.4863 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 1.1254 2.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -3.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 1.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 2.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 0.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 19 1 0 0 0 0 14 23 2 0 0 0 0 15 4 1 1 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 6 0 0 0 17 20 1 6 0 0 0 18 24 2 0 0 0 0 19 1 1 6 0 0 0 20 21 1 1 0 0 0 21 18 1 6 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 25 27 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	346.21
ALogP	-0.3553
MLogP	3.33
XLogP	2.427
HDA	4
HBD	2
Rotatable Bonds	6
TPSA	74.6
RO5 Violation	0