2-Amino-4,6-difluorobenzaldehyde

Introduction

CAS No. :	1260790-53-1	MDL No. :	MFCD15528759
Formula :	C7H5F2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VANKEUNZTVVEDG-UHFFFAOYSA-N
M.W :	157.12	Pubchem ID :	72710412
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.15
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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.33 mg/ml ; 0.00848 mol/l
Class :	Soluble
Log S (Ali) :	-1.97
Solubility :	1.68 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.462 mg/ml ; 0.00294 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:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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