4-Methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine hydrochloride

Introduction

CAS No. :	1187830-77-8	MDL No. :	MFCD11846181
Formula :	C8H12ClN3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QDDZJQFJFPYUSQ-UHFFFAOYSA-N
M.W :	201.65	Pubchem ID :	50990943
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.83
TPSA :	47.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.93 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	9.71 mg/ml ; 0.0482 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.448 mg/ml ; 0.00222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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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