2,5-Dichloro-2,5-dimethylhexane

Introduction

CAS No. :	6223-78-5	MDL No. :	MFCD00126854
Formula :	C8H16Cl2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HSTAGCWQAIXJQM-UHFFFAOYSA-N
M.W :	183.12	Pubchem ID :	80360
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.24
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	3.36
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.234 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.168 mg/ml ; 0.000916 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0495 mg/ml ; 0.00027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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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