2,4,7-Trichloropyrido[2,3-d]pyrimidine

Introduction

CAS No. :	938443-20-0	MDL No. :	MFCD11109463
Formula :	C7H2Cl3N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DNFDLCRLLQVUQK-UHFFFAOYSA-N
M.W :	234.47	Pubchem ID :	37819133
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	52.36
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) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0152 mg/ml ; 0.0000649 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.19
Solubility :	0.0151 mg/ml ; 0.0000642 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.81
Solubility :	0.00362 mg/ml ; 0.0000155 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:
Precautionary Statements:	P411+P235-P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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