Methyl 2-(4-cyanophenyl)-2-methylpropanoate

Introduction

CAS No. :	444807-47-0	MDL No. :	MFCD23097041
Formula :	C12H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FFCALCDCZITJBM-UHFFFAOYSA-N
M.W :	203.24	Pubchem ID :	58915198
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.52
TPSA :	50.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.42 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.18 mg/ml ; 0.000887 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.0832 mg/ml ; 0.000409 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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