4,6-Dimethyl-2-methylmercapyrimidine

Introduction

CAS No. :	14001-64-0	MDL No. :	MFCD00703249
Formula :	C7H10N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LMTOWNMJYBIWTI-UHFFFAOYSA-N
M.W :	154.23	Pubchem ID :	12343174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.68
TPSA :	51.08 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.695 mg/ml ; 0.00451 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.431 mg/ml ; 0.00279 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.19 mg/ml ; 0.00123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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