Ethyl 4-chloro-2-cyclopropylpyrimidine-5-carboxylate

Introduction

CAS No. :	1044770-40-2	MDL No. :	MFCD11047088
Formula :	C10H11ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVSRPYXFKHJLDU-UHFFFAOYSA-N
M.W :	226.66	Pubchem ID :	24903911
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.59
TPSA :	52.08 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.697 mg/ml ; 0.00308 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.475 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0996 mg/ml ; 0.00044 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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

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