2-Isopropoxy-1,3-diisopropylbenzene

Introduction

CAS No. :	141214-18-8	MDL No. :	MFCD21363770
Formula :	C15H24O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	APXUVWNNDMEOEC-UHFFFAOYSA-N
M.W :	220.35	Pubchem ID :	54154094
Synonyms :		Chemical Name :	2-Isopropoxy-1,3-diisopropylbenzene

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.71
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.41
Log Po/w (XLOGP3) :	4.95
Log Po/w (WLOGP) :	4.72
Log Po/w (MLOGP) :	4.12
Log Po/w (SILICOS-IT) :	4.49
Consensus Log Po/w :	4.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0101 mg/ml ; 0.0000459 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.88
Solubility :	0.00289 mg/ml ; 0.0000131 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00536 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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