766-97-2|1-Ethynyl-4-methylbenzene

Introduction

CAS No. :	766-97-2	MDL No. :	MFCD00008571
Formula :	C9H8	Boiling Point :	-
Linear Structure Formula :	C6H4(CH3)CCH	InChI Key :	KSZVOXHGCKKOLL-UHFFFAOYSA-N
M.W :	116.16	Pubchem ID :	13018
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.34
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	4.08
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.127 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.234 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.179 mg/ml ; 0.00154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Danger	Class:	3
Precautionary Statements:	P241-P242-P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P370+P378-P374-P380-P501	UN#:	3295
Hazard Statements:	H225-H302+H312+H332-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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