4-Chloro-1,1-dimethoxybutane

Introduction

CAS No. :	29882-07-3	MDL No. :	MFCD09032953
Formula :	C6H13ClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LTLKJYMNUSSFAH-UHFFFAOYSA-N
M.W :	152.62	Pubchem ID :	122536
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.92
TPSA :	18.46 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	7.0 mg/ml ; 0.0459 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	6.19 mg/ml ; 0.0406 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.54 mg/ml ; 0.0101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅲ
GHS Pictogram:

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