Isoamyl Benzoate

Introduction

CAS No. :	94-46-2	MDL No. :	MFCD00026515
Formula :	C12H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MLLAPOCBLWUFAP-UHFFFAOYSA-N
M.W :	192.25	Pubchem ID :	7193
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.95
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) :	-4.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0447 mg/ml ; 0.000232 mol/l
Class :	Soluble
Log S (Ali) :	-4.41
Solubility :	0.00748 mg/ml ; 0.0000389 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0365 mg/ml ; 0.00019 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P332+P313	UN#:	N/A
Hazard Statements:	H315	Packing Group:	N/A
GHS Pictogram:

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