3,5-Dichlorotoluene

Introduction

CAS No. :	25186-47-4	MDL No. :	MFCD00035819
Formula :	C7H6Cl2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RYMMNSVHOKXTNN-UHFFFAOYSA-N
M.W :	161.03	Pubchem ID :	32834
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.43
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.023 mg/ml ; 0.000143 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0328 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0159 mg/ml ; 0.0000989 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.11

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

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