1,10-Dichlorodecane

Introduction

CAS No. :	2162-98-3	MDL No. :	MFCD00000957
Formula :	C10H20Cl2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RBBNTRDPSVZESY-UHFFFAOYSA-N
M.W :	211.17	Pubchem ID :	75101
Synonyms :		Chemical Name :	1,10-Dichlorodecane

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.78
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.37
Log Po/w (XLOGP3) :	5.0
Log Po/w (WLOGP) :	4.58
Log Po/w (MLOGP) :	4.48
Log Po/w (SILICOS-IT) :	4.72
Consensus Log Po/w :	4.43

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0416 mg/ml ; 0.000197 mol/l
Class :	Soluble
Log S (Ali) :	-4.74
Solubility :	0.00385 mg/ml ; 0.0000182 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.17
Solubility :	0.00144 mg/ml ; 0.00000682 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.48

Signal Word:	Danger	Class:	9
Precautionary Statements:	P280-P301+P312+P330-P305+P351+P338+P310	UN#:	3082
Hazard Statements:	H302-H315-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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