3,4-Dihydro-2H-pyrano[3,2-b]pyridin-4-amine

Introduction

CAS No. :	502612-49-9	MDL No. :	MFCD13180519
Formula :	C8H10N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WBEVIMZYSNHMAN-UHFFFAOYSA-N
M.W :	150.18	Pubchem ID :	12099064
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.1
TPSA :	48.14 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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	-0.12
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	12.0 mg/ml ; 0.0796 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	54.8 mg/ml ; 0.365 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	1.55 mg/ml ; 0.0103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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

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