3-Ethyltoluene

Introduction

CAS No. :	620-14-4	MDL No. :	MFCD00009259
Formula :	C9H12	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLCSFXXPPANWQY-UHFFFAOYSA-N
M.W :	120.19	Pubchem ID :	12100
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.18
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	4.17
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0363 mg/ml ; 0.000302 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.025 mg/ml ; 0.000208 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0357 mg/ml ; 0.000297 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:	P261-P280	UN#:	3295
Hazard Statements:	H225-H411	Packing Group:	Ⅲ
GHS Pictogram:

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