2-(Benzylthio)-4,6-pyrimidinediamine

Introduction

CAS No. :	84890-62-0	MDL No. :	MFCD00449213
Formula :	C11H12N4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DAZJCNWHHPUGCC-UHFFFAOYSA-N
M.W :	232.30	Pubchem ID :	675042
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.05
TPSA :	103.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.366 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0537 mg/ml ; 0.000231 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.97
Solubility :	0.0247 mg/ml ; 0.000106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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