2,6-Dichloro-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine

Introduction

CAS No. :	7139-02-8	MDL No. :	MFCD07779463
Formula :	C16H20Cl2N6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PCVJQTVUJJJSRQ-UHFFFAOYSA-N
M.W :	367.28	Pubchem ID :	81556
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.05
TPSA :	58.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	4.43
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.08
Solubility :	0.00302 mg/ml ; 0.00000823 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00158 mg/ml ; 0.00000429 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.21
Solubility :	0.00225 mg/ml ; 0.00000612 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.8

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

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