1,4-Diisopropylbenzene

Introduction

CAS No. :	100-18-5	MDL No. :	MFCD00008892
Formula :	C12H18	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SPPWGCYEYAMHDT-UHFFFAOYSA-N
M.W :	162.27	Pubchem ID :	7486
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.6
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-3.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	4.86
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	5.05
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	4.13

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0116 mg/ml ; 0.0000715 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.59
Solubility :	0.00413 mg/ml ; 0.0000254 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0151 mg/ml ; 0.0000929 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.0

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3082
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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