NPASS drugs

Drug Information

Drug ID:	NPD5701
Drug Name:	Fludrocortisone Acetate
Molecular Formula:	C23H31FO6
Canonical SMILES:	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)F
Standard InCHI:	"InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1"
Standard InCHIKey:	SYWHXTATXSMDSB-GSLJADNHSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5701

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	59563
0.1-0.2	137014
0.2-0.3	14986
0.3-0.4	156
0.4-0.5	13
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
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
Remote Similarity	0.5658	NPC2766
Remote Similarity	0.5062	NPC488911

Drug Structure

NPD5701 OpenBabel08211708292D 32 35 0 0 1 0 0 0 0 0999 V2000 2.7044 1.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 -0.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 -3.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6449 -2.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 -1.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 -1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 -1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 -3.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6441 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9993 2.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 -2.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 -2.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 -1.4230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6447 -1.8973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4663 -0.4739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2888 -1.8969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8222 -0.4744 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 2.4666 -1.4225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1503 -0.4498 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 3.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7841 -3.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 1.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 0.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 2.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 0.9493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 0.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 12 19 1 0 0 0 0 12 30 1 0 0 0 0 13 25 2 0 0 0 0 13 30 1 0 0 0 0 14 20 1 0 0 0 0 15 26 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 6 0 0 0 17 23 1 1 0 0 0 18 23 1 6 0 0 0 18 27 1 0 0 0 0 19 28 2 0 0 0 0 20 23 1 1 0 0 0 21 22 1 1 0 0 0 22 19 1 6 0 0 0 22 29 1 0 0 0 0 23 24 1 1 0 0 0 27 31 1 0 0 0 0 29 32 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	422.21
ALogP	-0.5134
MLogP	3.22
XLogP	0.684
HDA	6
HBD	2
Rotatable Bonds	10
TPSA	100.9
RO5 Violation	0