4187-87-5 1-Phenyl-2-propyn-1-ol

Introduction

CAS No. :	4187-87-5	MDL No. :	MFCD00021860
Formula :	C9H8O	Boiling Point :	-
Linear Structure Formula :	CH(CCH)(C6H5)OH	InChI Key :	UIGLAZDLBZDVBL-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	20155
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.35
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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	1.76 mg/ml ; 0.0133 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	5.82 mg/ml ; 0.044 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	1.6 mg/ml ; 0.0121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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