NPASS drugs

Drug Information

Drug ID:	NPD4754
Drug Name:	Tixocortol
Molecular Formula:	C21H30O4S
Canonical SMILES:	SCC(=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
Standard InCHI:	"InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1"
Standard InCHIKey:	YWDBSCORAARPPF-VWUMJDOOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD4754

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	69407
0.1-0.2	128461
0.2-0.3	13354
0.3-0.4	360
0.4-0.5	109
0.5-0.6	11
0.6-0.7	20
0.7-0.8	9
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	5

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
High Similarity	1.0	NPC18509
High Similarity	1.0	NPC131756
High Similarity	1.0	NPC319582
High Similarity	1.0	NPC599892
High Similarity	1.0	NPC607205
Intermediate Similarity	0.8036	NPC327665
Intermediate Similarity	0.7895	NPC325611
Intermediate Similarity	0.7321	NPC310010
Intermediate Similarity	0.7321	NPC326627
Intermediate Similarity	0.7321	NPC600483
Intermediate Similarity	0.7143	NPC478926
Intermediate Similarity	0.7069	NPC154482
Intermediate Similarity	0.7069	NPC233118
Intermediate Similarity	0.7069	NPC611991
Intermediate Similarity	0.7031	NPC323031
Remote Similarity	0.6667	NPC334061
Remote Similarity	0.6667	NPC611819
Remote Similarity	0.6618	NPC488911
Remote Similarity	0.6522	NPC482048
Remote Similarity	0.6522	NPC611793
Remote Similarity	0.6333	NPC185936
Remote Similarity	0.6333	NPC168027
Remote Similarity	0.6333	NPC611230
Remote Similarity	0.623	NPC320814
Remote Similarity	0.6207	NPC257176
Remote Similarity	0.6207	NPC144258
Remote Similarity	0.6207	NPC607162
Remote Similarity	0.6207	NPC611417
Remote Similarity	0.6129	NPC192428
Remote Similarity	0.6129	NPC327128
Remote Similarity	0.6129	NPC326774
Remote Similarity	0.6129	NPC319491
Remote Similarity	0.6129	NPC298677
Remote Similarity	0.6129	NPC608395
Remote Similarity	0.6102	NPC328539
Remote Similarity	0.5902	NPC299877
Remote Similarity	0.5833	NPC106675
Remote Similarity	0.5522	NPC572844
Remote Similarity	0.5312	NPC62180
Remote Similarity	0.5156	NPC327451
Remote Similarity	0.5156	NPC139710
Remote Similarity	0.5079	NPC244335
Remote Similarity	0.5079	NPC190052
Remote Similarity	0.5079	NPC500603
Remote Similarity	0.5075	NPC144956
Remote Similarity	0.5075	NPC608439

Drug Structure

NPD4754 OpenBabel08211705272D 29 32 0 0 1 0 0 0 0 0999 V2000 3.3772 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -2.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 -1.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 -3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 1.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 -2.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0651 -2.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -1.9485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8447 -1.4614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5329 -0.4867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -1.4609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3775 -1.9481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8444 -0.4872 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 5.9402 -3.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 0.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 2.2279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 0.1854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 2.5294 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 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 12 19 1 0 0 0 0 13 22 2 0 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 6 0 0 0 16 18 1 0 0 0 0 16 23 1 6 0 0 0 17 24 2 0 0 0 0 18 19 1 6 0 0 0 19 1 1 6 0 0 0 20 21 1 1 0 0 0 21 17 1 6 0 0 0 21 25 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09091
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI	63560
CAS Number	61951-99-3

Drug Properties

Molecular Weight	378.19
ALogP	-0.1503
MLogP	3.22
XLogP	1.305
HDA	4
HBD	2
Rotatable Bonds	7
TPSA	113.4
RO5 Violation	0