182808-04-4|Methyl 4-amino-5-chloro-2,3-dihydrobenzofuran-7-carboxylate

Introduction

CAS No. :	182808-04-4	MDL No. :	N/A
Formula :	C10H10ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VIKJMUYUUPEQNN-UHFFFAOYSA-N
M.W :	227.64	Pubchem ID :	54393661
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.48
TPSA :	61.55 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.711 mg/ml ; 0.00312 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.523 mg/ml ; 0.0023 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.212 mg/ml ; 0.000933 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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