1-Phenyl-1-hexyne

Introduction

CAS No. :	1129-65-3	MDL No. :	MFCD00039969
Formula :	C12H14	Boiling Point :	-
Linear Structure Formula :	(C6H5)C2C4H9	InChI Key :	VBRLZTLFLNZEPZ-UHFFFAOYSA-N
M.W :	158.24	Pubchem ID :	136908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.61
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	4.96
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	3.84

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0312 mg/ml ; 0.000197 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0195 mg/ml ; 0.000123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.07
Solubility :	0.0135 mg/ml ; 0.0000855 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P332+P313-P264-P403+P233-P302+P352-P280-P501-P304+P340+P312-P305+P351+P338-P271-P405-P261	UN#:	N/A
Hazard Statements:	H319-H315-H335	Packing Group:	N/A
GHS Pictogram:

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