3-Formylbenzamide

Introduction

CAS No. :	126534-87-0	MDL No. :	MFCD09758970
Formula :	C8H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYYCJLDODRZCOB-UHFFFAOYSA-N
M.W :	149.15	Pubchem ID :	10630670
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.92
TPSA :	60.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	2.74 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	1.61 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	1.81 mg/ml ; 0.0121 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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