5-Chloro-2-nitrobenzaldehyde

Introduction

CAS No. :	6628-86-0	MDL No. :	MFCD00007289
Formula :	C7H4ClNO3	Boiling Point :	-
Linear Structure Formula :	C6H3(Cl)(NO2)CHO	InChI Key :	SWGPIDCNYAYXMJ-UHFFFAOYSA-N
M.W :	185.57	Pubchem ID :	81123
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.66
TPSA :	62.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.697 mg/ml ; 0.00375 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.266 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.84 mg/ml ; 0.00453 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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

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