1,3-Dihydroisobenzofuran-5-amine

Introduction

CAS No. :	61964-08-7	MDL No. :	MFCD05864561
Formula :	C8H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GKULNTLNUHOMGD-UHFFFAOYSA-N
M.W :	135.16	Pubchem ID :	12445339
Synonyms :		Chemical Name :	1,3-Dihydroisobenzofuran-5-amine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.75
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	5.24 mg/ml ; 0.0387 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	23.0 mg/ml ; 0.17 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	0.682 mg/ml ; 0.00505 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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