(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-((E)-1-(2-methylthiazol-4-yl)pr

Introduction

CAS No. :	219989-84-1	MDL No. :	MFCD04307791
Formula :	C27H42N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FABUFPQFXZVHFB-PVYNADRNSA-N
M.W :	506.70	Pubchem ID :	6445540
Synonyms :	BMS-247550;Aza-epothilone B;Azaepothilone BBMS 2475501. Trade name: Ixempra.	Chemical Name :	(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.74
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	144.19
TPSA :	140.29 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	4.78
Consensus Log Po/w :	3.32

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.24
Solubility :	0.00294 mg/ml ; 0.00000581 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.25
Solubility :	0.000282 mg/ml ; 0.000000557 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.09
Solubility :	0.00408 mg/ml ; 0.00000805 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.4

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P272-P280-P285-P302+P352-P304+P341-P333+P313-P342+P311-P363-P501	UN#:	2811
Hazard Statements:	H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

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