5-Chloropentanal

Introduction

CAS No. :	20074-80-0	MDL No. :	MFCD09753736
Formula :	C5H9ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZNLHWEDEIKEQDK-UHFFFAOYSA-N
M.W :	120.58	Pubchem ID :	643048
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.14
TPSA :	17.07 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	14.2 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	15.0 mg/ml ; 0.124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	1.16 mg/ml ; 0.00966 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310+P330-P302+P352-P305+P351+P338+P310	UN#:	2810
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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