Methyl 4-butyrylbenzoate

Introduction

CAS No. :	71616-83-6	MDL No. :	MFCD22200103
Formula :	C12H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KTZOAXDUBMENLM-UHFFFAOYSA-N
M.W :	206.24	Pubchem ID :	23143286
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.53
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.49

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 :	0.426 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.165 mg/ml ; 0.000798 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0489 mg/ml ; 0.000237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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