4-Amino-3,5-dichlorobenzaldehyde

Introduction

CAS No. :	62909-66-4	MDL No. :	MFCD16656998
Formula :	C7H5Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LDCXVGKWQBEJRH-UHFFFAOYSA-N
M.W :	190.03	Pubchem ID :	14509894
Synonyms :		Chemical Name :	4-Amino-3,5-dichlorobenzaldehyde

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.25
TPSA :	43.09 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.216 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.161 mg/ml ; 0.000849 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.114 mg/ml ; 0.000601 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

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

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