3,5-Dichlorophenol

Introduction

CAS No. :	591-35-5	MDL No. :	MFCD00002259
Formula :	C6H4Cl2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPOMSPZBQMDLTM-UHFFFAOYSA-N
M.W :	163.00	Pubchem ID :	11571
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.48
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) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0387 mg/ml ; 0.000237 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0302 mg/ml ; 0.000185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.147 mg/ml ; 0.000904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.34

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P361+P364-P391-P405-P501	UN#:	2020
Hazard Statements:	H302-H311-H314-H411	Packing Group:	Ⅲ
GHS Pictogram:

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