16644-30-7 3-(Chloromethyl)-2-hydroxy-5-nitrobenzaldehyde

Introduction

CAS No. :	16644-30-7	MDL No. :	MFCD00191331
Formula :	C8H6ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPZKJFJWKLYFQD-UHFFFAOYSA-N
M.W :	215.59	Pubchem ID :	99380
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.44
TPSA :	83.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.801 mg/ml ; 0.00372 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.148 mg/ml ; 0.000685 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	1.42 mg/ml ; 0.00661 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Danger	Class:	8
Precautionary Statements:	P305+P351+P338	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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