1-Ethynyl-4-propylbenzene

Introduction

CAS No. :	62452-73-7	MDL No. :	MFCD00173886
Formula :	C11H12	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UVFFOABHOIMLNB-UHFFFAOYSA-N
M.W :	144.21	Pubchem ID :	2775133
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.96
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) :	-4.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.48
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	4.68
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0214 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0091 mg/ml ; 0.0000631 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0321 mg/ml ; 0.000222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235	UN#:	N/A
Hazard Statements:	H227-H315-H319	Packing Group:	N/A
GHS Pictogram:

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