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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7320

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	59739
0.1-0.2	137251
0.2-0.3	14402
0.3-0.4	272
0.4-0.5	49
0.5-0.6	14
0.6-0.7	6
0.7-0.8	4
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
Intermediate Similarity	0.75	NPC478926
Intermediate Similarity	0.7465	NPC488911
Intermediate Similarity	0.7361	NPC482048
Intermediate Similarity	0.7361	NPC611793
Remote Similarity	0.6901	NPC323031
Remote Similarity	0.6818	NPC18509
Remote Similarity	0.6818	NPC131756
Remote Similarity	0.6818	NPC319582
Remote Similarity	0.6818	NPC599892
Remote Similarity	0.6818	NPC607205
Remote Similarity	0.589	NPC44063
Remote Similarity	0.589	NPC235800
Remote Similarity	0.589	NPC611921
Remote Similarity	0.5775	NPC327665
Remote Similarity	0.5694	NPC325611
Remote Similarity	0.5441	NPC257176
Remote Similarity	0.5441	NPC607162
Remote Similarity	0.5417	NPC326774
Remote Similarity	0.5362	NPC328539
Remote Similarity	0.5217	NPC144258
Remote Similarity	0.5217	NPC611417
Remote Similarity	0.5139	NPC185936
Remote Similarity	0.5139	NPC168027
Remote Similarity	0.5139	NPC611230

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	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	486.3
ALogP	-0.8329
MLogP	3.99
XLogP	3.561
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	100.9
RO5 Violation	0