2-Chloro-3,5-dimethylphenol

Introduction

CAS No. :	5538-41-0	MDL No. :	MFCD09835163
Formula :	C8H9ClO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZXPLGLMEXWSLCX-UHFFFAOYSA-N
M.W :	156.61	Pubchem ID :	79667
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.41
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) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.126 mg/ml ; 0.000804 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.154 mg/ml ; 0.000986 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.099 mg/ml ; 0.000632 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P301+P312+P330-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H317-H319	Packing Group:
GHS Pictogram:

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