4-Chloro-3-methoxyphenol

Introduction

CAS No. :	18113-07-0	MDL No. :	MFCD16998742
Formula :	C7H7ClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NKFRBXPBRPYULV-UHFFFAOYSA-N
M.W :	158.58	Pubchem ID :	11099860
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.97
TPSA :	29.46 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.325 mg/ml ; 0.00205 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.381 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.444 mg/ml ; 0.0028 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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

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