4-(1-(o-Tolyl)vinyl)benzoic acid

Introduction

CAS No. :	1799412-42-2	MDL No. :	MFCD28369482
Formula :	C16H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KMUWACOLXILRKG-UHFFFAOYSA-N
M.W :	238.28	Pubchem ID :	86583049
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.95
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	3.84
Log Po/w (SILICOS-IT) :	3.97
Consensus Log Po/w :	3.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.43
Solubility :	0.00888 mg/ml ; 0.0000373 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00254 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.13
Solubility :	0.00177 mg/ml ; 0.00000745 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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