9-Chloronon-1-ene

Introduction

CAS No. :	872-06-0	MDL No. :	MFCD00671828
Formula :	C9H17Cl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJGQFZNQNJVFQX-UHFFFAOYSA-N
M.W :	160.68	Pubchem ID :	70102
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.7
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) :	-3.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	4.72
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	3.77
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	3.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.0721 mg/ml ; 0.000449 mol/l
Class :	Soluble
Log S (Ali) :	-4.45
Solubility :	0.00571 mg/ml ; 0.0000356 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0277 mg/ml ; 0.000172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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