2-Isopropoxyphenol

Introduction

CAS No. :	4812-20-8	MDL No. :	MFCD00002184
Formula :	C9H12O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZNCUUYCDKVNVJH-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	20949
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.57
TPSA :	29.46 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.646 mg/ml ; 0.00425 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.698 mg/ml ; 0.00459 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.652 mg/ml ; 0.00429 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P261-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P403+P235	UN#:
Hazard Statements:	H227-H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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