6092-54-2|Hexyl carbonochloridate

Introduction

CAS No. :	6092-54-2	MDL No. :	MFCD00000651
Formula :	C7H13ClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KIWBRXCOTCXSSZ-UHFFFAOYSA-N
M.W :	164.63	Pubchem ID :	22466
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.23
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
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) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.363 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.0318 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.426 mg/ml ; 0.00259 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P261-P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338	UN#:	3277
Hazard Statements:	H301+H311+H331-H314	Packing Group:	Ⅱ
GHS Pictogram:

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