Methyl 3-formylbenzoate

Introduction

CAS No. :	52178-50-4	MDL No. :	MFCD00189379
Formula :	C9H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UVSBCUAQEZINCQ-UHFFFAOYSA-N
M.W :	164.16	Pubchem ID :	639145
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.11
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.739 mg/ml ; 0.0045 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.384 mg/ml ; 0.00234 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.634 mg/ml ; 0.00386 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

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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