4-Chloropyrido[3,4-d]pyrimidine

Introduction

CAS No. :	51752-67-1	MDL No. :	MFCD09999184
Formula :	C7H4ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UKTHPAHJCQLABU-UHFFFAOYSA-N
M.W :	165.58	Pubchem ID :	12271634
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.34
TPSA :	38.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.601 mg/ml ; 0.00363 mol/l
Class :	Soluble
Log S (Ali) :	-1.85
Solubility :	2.35 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0453 mg/ml ; 0.000274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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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