NPASS drugs

Drug Information

Drug ID:	NPD7320
Drug Name:	Hydrocortisone Cypionate
Molecular Formula:	C29H42O6
Canonical SMILES:	O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC1CCCC1
Standard InCHI:	InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1
Standard InCHIKey:	DLVOSEUFIRPIRM-KAQKJVHQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7320

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	836
0.2-0.3	3089
0.3-0.4	6315
0.4-0.5	9195
0.5-0.6	4188
0.6-0.7	4112
0.7-0.8	2651
0.8-0.85	303
0.85-0.9	39
0.9-0.95	3
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	0.9505	NPC44063
High Similarity	0.932	NPC2766
High Similarity	0.9143	NPC43775
High Similarity	0.9091	NPC18509
High Similarity	0.8922	NPC22388
High Similarity	0.8911	NPC144956
High Similarity	0.8762	NPC220974
High Similarity	0.875	NPC235889
High Similarity	0.875	NPC137657
High Similarity	0.8704	NPC71348

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Drug Structure

NPD7320 OpenBabel08211711362D 37 41 0 0 1 0 0 0 0 0999 V2000 2.5160 2.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6682 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6463 -1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9976 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2881 1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 1.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 3.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 2.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -0.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0938 1.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 1.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2366 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 2.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 0.4906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6977 0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6982 1.9610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8484 0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 1.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 1.4711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3959 1.9613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8491 0.4903 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 5.9734 3.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 2.9408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 -0.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 0.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 -0.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 1.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 -1.4678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 27 1 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 16 28 1 0 0 0 0 17 24 1 0 0 0 0 17 35 1 0 0 0 0 19 27 1 0 0 0 0 20 30 2 0 0 0 0 21 9 1 1 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 28 1 6 0 0 0 23 26 1 0 0 0 0 23 31 1 6 0 0 0 24 32 2 0 0 0 0 25 33 2 0 0 0 0 25 35 1 0 0 0 0 26 27 1 6 0 0 0 27 1 1 6 0 0 0 28 29 1 1 0 0 0 29 24 1 6 0 0 0 29 34 1 0 0 0 0 31 36 1 0 0 0 0 34 37 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	486.30
ALogP	-0.8329
MLogP	3.99
XLogP	3.561
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	100.9
RO5 Violation	0