Methyl 2-(3-bromophenyl)propanoate

Introduction

CAS No. :	80622-53-3	MDL No. :	MFCD18908974
Formula :	C10H11BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IQJQUAGEAURVAU-UHFFFAOYSA-N
M.W :	243.10	Pubchem ID :	13244717
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.81
TPSA :	26.3 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.106 mg/ml ; 0.000435 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.159 mg/ml ; 0.000652 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0415 mg/ml ; 0.000171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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