3-Isopropylbenzoic acid

Introduction

CAS No. :	5651-47-8	MDL No. :	MFCD09038906
Formula :	C10H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DLYVSJDCQZVKMD-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	138552
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.98
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) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	2.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.14 mg/ml ; 0.000855 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0429 mg/ml ; 0.000262 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.427 mg/ml ; 0.0026 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

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

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