Isopropoxybenzene

Introduction

CAS No. :	2741-16-4	MDL No. :	MFCD00048288
Formula :	C9H12O	Boiling Point :	-
Linear Structure Formula :	C6H5OCH(CH3)2	InChI Key :	ZYNMJJNWXVKJJV-UHFFFAOYSA-N
M.W :	136.19	Pubchem ID :	75966
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.55
TPSA :	9.23 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) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.496 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	1.03 mg/ml ; 0.00756 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.16 mg/ml ; 0.00118 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:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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