112-52-7 1-Chlorododecane

Introduction

CAS No. :	112-52-7	MDL No. :	MFCD00013688
Formula :	C12H25Cl	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YAYNEUUHHLGGAH-UHFFFAOYSA-N
M.W :	204.78	Pubchem ID :	8192
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	10
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.59
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) :	-2.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.83
Log Po/w (XLOGP3) :	6.86
Log Po/w (WLOGP) :	5.15
Log Po/w (MLOGP) :	4.76
Log Po/w (SILICOS-IT) :	5.01
Consensus Log Po/w :	5.12

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.77
Solubility :	0.00347 mg/ml ; 0.0000169 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.67
Solubility :	0.0000438 mg/ml ; 0.000000214 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.000934 mg/ml ; 0.00000456 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.69

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501	UN#:	3082
Hazard Statements:	H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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