(2,6-Dichloro-3-nitrophenyl)methanol

Introduction

CAS No. :	160647-01-8	MDL No. :	MFCD01566901
Formula :	C7H5Cl2NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SBOJVVSPAOOEEB-UHFFFAOYSA-N
M.W :	222.03	Pubchem ID :	2794914
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.41
TPSA :	66.05 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.384 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.162 mg/ml ; 0.000727 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.316 mg/ml ; 0.00142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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