7-Benzyl-2,4-dichloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

Introduction

CAS No. :	1059735-34-0	MDL No. :	MFCD11846183
Formula :	C14H13Cl2N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CTNDGYOJDNSZMQ-UHFFFAOYSA-N
M.W :	294.18	Pubchem ID :	46839894
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.78
TPSA :	29.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	3.89
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0176 mg/ml ; 0.0000598 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.82
Solubility :	0.0441 mg/ml ; 0.00015 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.96
Solubility :	0.00032 mg/ml ; 0.00000109 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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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