NPASS drugs

Drug Information

Drug ID:	NPD8651
Drug Name:	Tyloxapol
Molecular Formula:	C51H80O6
Canonical SMILES:	OCCOc1c(Cc2cc(ccc2OCCO)C(CC(C)(C)C)(C)C)cc(cc1Cc1cc(cc(c1OCCO)C)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C
Standard InCHI:	InChI=1S/C51H80O6/c1-35-25-41(50(13,14)33-47(5,6)7)29-37(44(35)56-23-20-53)27-39-31-42(51(15,16)34-48(8,9)10)30-38(45(39)57-24-21-54)26-36-28-40(17-18-43(36)55-22-19-52)49(11,12)32-46(2,3)4/h17-18,25,28-31,52-54H,19-24,26-27,32-34H2,1-16H3
Standard InCHIKey:	UTFVNNPSMPINLE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8651

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	259
0.1-0.2	1039
0.2-0.3	2097
0.3-0.4	5768
0.4-0.5	7978
0.5-0.6	3464
0.6-0.7	8215
0.7-0.8	2051
0.8-0.85	19
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.8346	NPC184269
Intermediate Similarity	0.8258	NPC103799
Intermediate Similarity	0.8195	NPC18842
Intermediate Similarity	0.8134	NPC92805
Intermediate Similarity	0.813	NPC161696
Intermediate Similarity	0.8125	NPC150026
Intermediate Similarity	0.8106	NPC93962
Intermediate Similarity	0.8095	NPC163036
Intermediate Similarity	0.8077	NPC81641
Intermediate Similarity	0.8074	NPC117048

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Drug Structure

NPD8651 OpenBabel08211713042D 60 62 0 0 0 0 0 0 0 0999 V2000 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 46 1 0 0 0 0 3 46 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 6 47 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 9 48 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 40 2 0 0 0 0 18 43 2 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 35 1 0 0 0 0 25 41 2 0 0 0 0 26 36 1 0 0 0 0 26 38 1 0 0 0 0 27 37 1 0 0 0 0 27 39 1 0 0 0 0 28 36 2 0 0 0 0 28 40 1 0 0 0 0 29 37 2 0 0 0 0 29 41 1 0 0 0 0 30 38 1 0 0 0 0 30 42 2 0 0 0 0 31 39 2 0 0 0 0 31 42 1 0 0 0 0 32 46 1 0 0 0 0 32 49 1 0 0 0 0 33 47 1 0 0 0 0 33 50 1 0 0 0 0 34 48 1 0 0 0 0 34 51 1 0 0 0 0 35 44 2 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 38 45 2 0 0 0 0 39 45 1 0 0 0 0 40 49 1 0 0 0 0 41 50 1 0 0 0 0 42 51 1 0 0 0 0 43 55 1 0 0 0 0 44 56 1 0 0 0 0 45 57 1 0 0 0 0 52 58 1 0 0 0 0 53 59 1 0 0 0 0 54 60 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000254
DrugBank	DB06439
ChEMBL	CHEMBL1201548
IUPHAR/BPS
PharmaGKB	PA164743726
KEGG Drug	D03261
PubChem CID
ChEBI
CAS Number	25301-02-4

Drug Properties

Molecular Weight	788.60
ALogP	9.8656
MLogP	6.41
XLogP	13.213
HDA	6
HBD	3
Rotatable Bonds	41
TPSA	88.38
RO5 Violation	2