1,2,3,4,5-Pentamethylbenzene

Introduction

CAS No. :	700-12-9	MDL No. :	MFCD00008522
Formula :	C11H16	Boiling Point :	-
Linear Structure Formula :	(CH3)5C6H	InChI Key :	BEZDDPMMPIDMGJ-UHFFFAOYSA-N
M.W :	148.24	Pubchem ID :	12784
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.27
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) :	-3.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	4.56
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	4.77
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0137 mg/ml ; 0.0000921 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.28
Solubility :	0.00772 mg/ml ; 0.0000521 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.00721 mg/ml ; 0.0000486 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:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

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