2-Benzyl-4-chlorophenol

Introduction

CAS No. :	120-32-1	MDL No. :	MFCD00020140
Formula :	C13H11ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCKMMSIFQUPKCK-UHFFFAOYSA-N
M.W :	218.68	Pubchem ID :	8425
Synonyms :	Clorofene

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.93
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	4.02
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.0148 mg/ml ; 0.0000677 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.12
Solubility :	0.0167 mg/ml ; 0.0000765 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.000939 mg/ml ; 0.0000043 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.76

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P273-P280-P305+P351+P338	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine