1,9-Dichlorononane

Introduction

CAS No. :	821-99-8	MDL No. :	MFCD00001024
Formula :	C9H18Cl2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JMGRNJZUQCEJDB-UHFFFAOYSA-N
M.W :	197.15	Pubchem ID :	13191
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.97
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) :	-4.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	4.92
Log Po/w (WLOGP) :	4.19
Log Po/w (MLOGP) :	4.2
Log Po/w (SILICOS-IT) :	4.29
Consensus Log Po/w :	4.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0458 mg/ml ; 0.000232 mol/l
Class :	Soluble
Log S (Ali) :	-4.66
Solubility :	0.00435 mg/ml ; 0.000022 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.00343 mg/ml ; 0.0000174 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.38

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

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