Methyl 5-amino-2-chloropyrimidine-4-carboxylate

Introduction

CAS No. :	1780950-16-4	MDL No. :	MFCD30067248
Formula :	C6H6ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBSUEXNXPJORIA-UHFFFAOYSA-N
M.W :	187.58	Pubchem ID :	105442901
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.73
TPSA :	78.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.83 mg/ml ; 0.00978 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.654 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	1.93 mg/ml ; 0.0103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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