4-Chlorobutanal diethyl acetal

Introduction

CAS No. :	6139-83-9	MDL No. :	MFCD00671476
Formula :	C8H17ClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JGGRHRMHOUWCDX-UHFFFAOYSA-N
M.W :	180.67	Pubchem ID :	262598
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.54
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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.61 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.28 mg/ml ; 0.00709 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.272 mg/ml ; 0.0015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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