2-Amino-4-chlorobenzaldehyde

Introduction

CAS No. :	59236-37-2	MDL No. :	MFCD10696881
Formula :	C7H6ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WVXCOXXJTWKDPJ-UHFFFAOYSA-N
M.W :	155.58	Pubchem ID :	11252138
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 :	1.0
Molar Refractivity :	41.24
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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.358 mg/ml ; 0.0023 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.218 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.402 mg/ml ; 0.00258 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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