2,3-Dichlorobenzaldehyde

Introduction

CAS No. :	6334-18-5	MDL No. :	MFCD00010127
Formula :	C7H4Cl2O	Boiling Point :	-
Linear Structure Formula :	(Cl)2C6H3CHO	InChI Key :	LLMLNAVBOAMOEE-UHFFFAOYSA-N
M.W :	175.01	Pubchem ID :	35745
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.85
TPSA :	17.07 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) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.119 mg/ml ; 0.000679 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.183 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0467 mg/ml ; 0.000267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.12

Signal Word:	Danger	Class:	8
Precautionary Statements:	P273-P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310	UN#:	1759
Hazard Statements:	H314-H412	Packing Group:	Ⅲ
GHS Pictogram:

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