2-Chloroisonicotinaldehyde hydrate(contain dehydrate aldehyde)

Introduction

CAS No. :	1228957-10-5	MDL No. :	MFCD16618978
Formula :	C6H6ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IUEHOWDJTNSQFB-UHFFFAOYSA-N
M.W :	159.57	Pubchem ID :	53217404
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.68
TPSA :	39.19 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	3.1 mg/ml ; 0.0194 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	9.97 mg/ml ; 0.0625 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.436 mg/ml ; 0.00274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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