7-(Dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine

Introduction

CAS No. :	204452-91-5	MDL No. :	MFCD06657573
Formula :	C11H16N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KKTPPUNNCIHOFA-UHFFFAOYSA-N
M.W :	208.26	Pubchem ID :	17750176
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.89
TPSA :	43.38 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	2.06 mg/ml ; 0.00991 mol/l
Class :	Soluble
Log S (Ali) :	-1.74
Solubility :	3.8 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.126 mg/ml ; 0.000607 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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

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