4-Ethylphenol

Introduction

CAS No. :	123-07-9	MDL No. :	MFCD00002393
Formula :	C8H10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXDOZKJGKXYMEW-UHFFFAOYSA-N
M.W :	122.16	Pubchem ID :	31242
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.24
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.273 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.271 mg/ml ; 0.00222 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.331 mg/ml ; 0.00271 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P273-P280-P305+P351+P338+P310-P501	UN#:	2430
Hazard Statements:	H318-H401	Packing Group:	Ⅲ
GHS Pictogram:

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