4-Butylphenylacetylene

Introduction

CAS No. :	79887-09-5	MDL No. :	MFCD00173885
Formula :	C12H14	Boiling Point :	-
Linear Structure Formula :	C4H9C6H4CCH	InChI Key :	ZVWWYEHVIRMJIE-UHFFFAOYSA-N
M.W :	158.24	Pubchem ID :	2775132
Synonyms :		Chemical Name :	4-Butylphenylacetylene

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.76
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) :	-4.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	4.96
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	3.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0402 mg/ml ; 0.000254 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.023 mg/ml ; 0.000146 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 :	1.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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