1,3,5-Triisopropylbenzene

Introduction

CAS No. :	717-74-8	MDL No. :	MFCD00008890
Formula :	C15H24	Boiling Point :	-
Linear Structure Formula :	(CH(CH3)2)3C6H3	InChI Key :	VUMCUSHVMYIRMB-UHFFFAOYSA-N
M.W :	204.35	Pubchem ID :	12860
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.18
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	5.3
Log Po/w (WLOGP) :	5.06
Log Po/w (MLOGP) :	5.84
Log Po/w (SILICOS-IT) :	4.95
Consensus Log Po/w :	4.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.00584 mg/ml ; 0.0000286 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.05
Solubility :	0.00182 mg/ml ; 0.00000889 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.87
Solubility :	0.00274 mg/ml ; 0.0000134 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.22

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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