Methyl 3-Cyano-3-(4-hydroxyphenyl)propanoate

Introduction

CAS No. :	1356600-20-8	MDL No. :	MFCD24730214
Formula :	C11H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SBRXCXMQSXUVHX-UHFFFAOYSA-N
M.W :	205.21	Pubchem ID :	66685605
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.69
TPSA :	70.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.07 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.46 mg/ml ; 0.0071 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.738 mg/ml ; 0.0036 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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

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