2-Methyl-3-phenylpropan-1-ol

Introduction

CAS No. :	7384-80-7	MDL No. :	MFCD20386075
Formula :	C10H14O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LTZKHYYXQWNXPU-UHFFFAOYSA-N
M.W :	150.22	Pubchem ID :	95640
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.99
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.572 mg/ml ; 0.0038 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	0.667 mg/ml ; 0.00444 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.134 mg/ml ; 0.000895 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

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

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