4-Ethyl-1,2-dimethylbenzene

Introduction

CAS No. :	934-80-5	MDL No. :	MFCD00059234
Formula :	C10H14	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SBUYFICWQNHBCM-UHFFFAOYSA-N
M.W :	134.22	Pubchem ID :	13629
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.15
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) :	-3.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	4.5
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	4.47
Log Po/w (SILICOS-IT) :	3.59
Consensus Log Po/w :	3.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0175 mg/ml ; 0.00013 mol/l
Class :	Soluble
Log S (Ali) :	-4.22
Solubility :	0.00807 mg/ml ; 0.0000601 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0158 mg/ml ; 0.000117 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	3295
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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