Methyl 4-(2-chloro-4-hydroxystyryl)benzoate

Introduction

CAS No. :	1268246-12-3	MDL No. :	MFCD29921915
Formula :	C16H13ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATGFXXLXIGQIDG-GORDUTHDSA-N
M.W :	288.73	Pubchem ID :	68204687
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.12
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	4.32
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	3.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.00849 mg/ml ; 0.0000294 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.01
Solubility :	0.00281 mg/ml ; 0.00000975 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00221 mg/ml ; 0.00000766 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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