3-Formylbenzoic acid

Introduction

CAS No. :	619-21-6	MDL No. :	MFCD00039575
Formula :	C8H6O3	Boiling Point :	-
Linear Structure Formula :	C6H4(CHO)CO2H	InChI Key :	UHDNUPHSDMOGCR-UHFFFAOYSA-N
M.W :	150.13	Pubchem ID :	12077
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.79
TPSA :	54.37 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.06 mg/ml ; 0.00706 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.454 mg/ml ; 0.00302 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	2.99 mg/ml ; 0.0199 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-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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