3-Isopropylbenzene-1,2-diol

Introduction

CAS No. :	2138-48-9	MDL No. :	MFCD00016434
Formula :	C9H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XLZHGKDRKSKCAU-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	16498
Synonyms :		Chemical Name :	3-Isopropylbenzene-1,2-diol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.07
TPSA :	40.46 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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.386 mg/ml ; 0.00254 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.226 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.35 mg/ml ; 0.00885 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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