4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile

Introduction

CAS No. :	16462-29-6	MDL No. :	MFCD00186087
Formula :	C7H8N4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CDCARNSWXSXOSR-UHFFFAOYSA-N
M.W :	180.23	Pubchem ID :	9550174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.68
TPSA :	100.89 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.65 mg/ml ; 0.00913 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.157 mg/ml ; 0.00087 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	0.944 mg/ml ; 0.00524 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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

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