3-Chloro-5-methylphenol

Introduction

CAS No. :	58291-77-3	MDL No. :	MFCD08234650
Formula :	C7H7ClO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QXHZLCYUCTZZNL-UHFFFAOYSA-N
M.W :	142.58	Pubchem ID :	14854
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.44
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) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.11 mg/ml ; 0.00077 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.113 mg/ml ; 0.000795 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.226 mg/ml ; 0.00158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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