4-(Cyclopropylethynyl)-2-methylbenzoic acid

Introduction

CAS No. :	908247-44-9	MDL No. :	MFCD24496937
Formula :	C13H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SICVWYNZRQRPMS-UHFFFAOYSA-N
M.W :	200.23	Pubchem ID :	57804096
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.61
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.106 mg/ml ; 0.000528 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.0536 mg/ml ; 0.000268 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.286 mg/ml ; 0.00143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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