2-Methyl-1-phenyl-2-propanol

Introduction

CAS No. :	100-86-7	MDL No. :	MFCD00004465
Formula :	C10H14O	Boiling Point :	No data available
Linear Structure Formula :	C6H5CH2C(CH3)2OH	InChI Key :	RIWRBSMFKVOJMN-UHFFFAOYSA-N
M.W :	150.22	Pubchem ID :	7531
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.03
TPSA :	20.23 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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.593 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	0.91 mg/ml ; 0.00606 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.14 mg/ml ; 0.000931 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine