(E)-1-(4-(1-(((4-Cyclohexyl-3-(trifluoromethyl)benzyl)oxy)imino)ethyl)-2-ethylbenzyl)azetidine-3-car

Introduction

CAS No. :	1230487-00-9	MDL No. :	MFCD26142651
Formula :	C29H35F3N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KIHYPELVXPAIDH-HNSNBQBZSA-N
M.W :	516.60	Pubchem ID :	44599207
Synonyms :	BAF-312	Chemical Name :	(E)-1-(4-(1-(((4-Cyclohexyl-3-(trifluoromethyl)benzyl)oxy)imino)ethyl)-2-ethylbenzyl)azetidine-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	10
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	142.6
TPSA :	62.13 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.89
Log Po/w (XLOGP3) :	4.76
Log Po/w (WLOGP) :	7.24
Log Po/w (MLOGP) :	4.8
Log Po/w (SILICOS-IT) :	7.25
Consensus Log Po/w :	5.79

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-5.62
Solubility :	0.00123 mg/ml ; 0.00000239 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.8
Solubility :	0.000828 mg/ml ; 0.0000016 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.17
Solubility :	0.00000348 mg/ml ; 0.0000000067 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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