3-Fluoro-4-nitrobenzaldehyde

Introduction

CAS No. :	160538-51-2	MDL No. :	MFCD00968940
Formula :	C7H4FNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BWUIGISQVCIQBT-UHFFFAOYSA-N
M.W :	169.11	Pubchem ID :	3808120
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.61
TPSA :	62.89 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.15 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (Ali) :	-2.14
Solubility :	1.23 mg/ml ; 0.00728 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.69 mg/ml ; 0.01 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

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

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