1-Ethynyl-3-methylbenzene

Introduction

CAS No. :	766-82-5	MDL No. :	MFCD01318174
Formula :	C9H8	Boiling Point :	-
Linear Structure Formula :	C6H4(CH3)CCH	InChI Key :	RENYIDZOAFFNHC-UHFFFAOYSA-N
M.W :	116.16	Pubchem ID :	136600
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) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	4.08
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.118 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.208 mg/ml ; 0.00179 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 :	1.71

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P331-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P310-P403+P235-P405	UN#:	1993
Hazard Statements:	H315-H319-H304-H226	Packing Group:	Ⅲ
GHS Pictogram:

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