α-(4-Isobutylphenyl)ethanol

Introduction

CAS No. :	40150-92-3	MDL No. :	MFCD08275597
Formula :	C12H18O	Boiling Point :	-
Linear Structure Formula :	C4H9C6H4C2H5O	InChI Key :	VLVILBSSXMZZCB-UHFFFAOYSA-N
M.W :	178.27	Pubchem ID :	181654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.76
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	3.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.0761 mg/ml ; 0.000427 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.033 mg/ml ; 0.000185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0586 mg/ml ; 0.000329 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:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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