Methyl 3-phenyl-2-propenoate

Introduction

CAS No. :	103-26-4	MDL No. :	MFCD00008458
Formula :	C10H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CCRCUPLGCSFEDV-BQYQJAHWSA-N
M.W :	162.19	Pubchem ID :	637520
Synonyms :	Methyl 3-phenylpropenoate	Chemical Name :	Methyl 3-phenyl-2-propenoate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.43
TPSA :	26.3 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) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.348 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.244 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.454 mg/ml ; 0.0028 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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