4-(4-Chlorobenzyl)benzene-1,3-diol

Introduction

CAS No. :	6280-43-9	MDL No. :	MFCD28969120
Formula :	C13H11ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJYNBOVNNIZYEI-UHFFFAOYSA-N
M.W :	234.68	Pubchem ID :	223471
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.95
TPSA :	40.46 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) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0192 mg/ml ; 0.0000819 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.3
Solubility :	0.0117 mg/ml ; 0.0000498 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.79
Solubility :	0.00379 mg/ml ; 0.0000161 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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