2-Chloromalonaldehyde

Introduction

CAS No. :	36437-19-1	MDL No. :	MFCD01320489
Formula :	C3H3ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KTRZQCIGJUWSGE-UHFFFAOYSA-N
M.W :	106.51	Pubchem ID :	147646
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	21.73
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.01
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	-0.01
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.42
Solubility :	40.6 mg/ml ; 0.381 mol/l
Class :	Very soluble
Log S (Ali) :	-0.35
Solubility :	47.4 mg/ml ; 0.445 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.37
Solubility :	45.1 mg/ml ; 0.424 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312-P305+P351+P338-P310-P330-P501	UN#:	N/A
Hazard Statements:	H302-H318	Packing Group:	N/A
GHS Pictogram:

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