2-Phenylbut-3-yn-2-ol

Introduction

CAS No. :	127-66-2	MDL No. :	MFCD00004454
Formula :	C10H10O	Boiling Point :	No data available
Linear Structure Formula :	HCCC(OH)CH3C6H5	InChI Key :	KSLSOBUAIFEGLT-UHFFFAOYSA-N
M.W :	146.19	Pubchem ID :	92098
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.04
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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.29 mg/ml ; 0.00883 mol/l
Class :	Soluble
Log S (Ali) :	-1.57
Solubility :	3.9 mg/ml ; 0.0267 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	0.701 mg/ml ; 0.0048 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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