2-Amino-5-chloro-4-fluorobenzaldehyde

Introduction

CAS No. :	1602624-87-2	MDL No. :	MFCD29089989
Formula :	C7H5ClFNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPZKIKDYHUPMON-UHFFFAOYSA-N
M.W :	173.57	Pubchem ID :	114553798
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.2
TPSA :	43.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.547 mg/ml ; 0.00315 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.535 mg/ml ; 0.00309 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.23 mg/ml ; 0.00132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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