5-Isopropyl-2-methylphenol

Introduction

CAS No. :	499-75-2	MDL No. :	MFCD00002236
Formula :	C10H14O	Boiling Point :	-
Linear Structure Formula :	OHC6H3(CH3)CH(CH3)2	InChI Key :	RECUKUPTGUEGMW-UHFFFAOYSA-N
M.W :	150.22	Pubchem ID :	10364
Synonyms :	Cymophenol;p-Cymen-2-ol;Karvakrol;BRN-1860514;Antioxine;NSC 6188;Isopropyl o-cresol	Chemical Name :	5-Isopropyl-2-methylphenol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.01
TPSA :	20.23 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) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.074 mg/ml ; 0.000492 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0379 mg/ml ; 0.000253 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.146 mg/ml ; 0.000971 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319	Packing Group:	N/A
GHS Pictogram:

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