41019-56-1|Methyl benzofuran-4-carboxylate

Introduction

CAS No. :	41019-56-1	MDL No. :	MFCD15144218
Formula :	C10H8O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QUPMFELCGIVSMG-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	22326486
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.49
TPSA :	39.44 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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.363 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.402 mg/ml ; 0.00228 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0769 mg/ml ; 0.000437 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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

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