2-Chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid

Introduction

CAS No. :	1192711-37-7	MDL No. :	MFCD24499915
Formula :	C8H8ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NWGFQXFVANZYHK-UHFFFAOYSA-N
M.W :	213.62	Pubchem ID :	57990321
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.81
TPSA :	75.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	1.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.521 mg/ml ; 0.00244 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.103 mg/ml ; 0.000481 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	1.07 mg/ml ; 0.005 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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

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