(R)-N2,N2,6-Trimethyl-3,6-dihydro-1,3,5-triazine-2,4-diamine

Introduction

CAS No. :	775351-65-0	MDL No. :	MFCD28968060
Formula :	C6H13N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFICWFZTBXUVIG-SCSAIBSYSA-N
M.W :	155.20	Pubchem ID :	24812808
Synonyms :	EMD 387008	Chemical Name :	(R)-N2,N2,6-Trimethyl-3,6-dihydro-1,3,5-triazine-2,4-diamine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.18
TPSA :	66.01 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) :	-7.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	-0.98
Log Po/w (WLOGP) :	-1.97
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	-0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.12
Solubility :	118.0 mg/ml ; 0.761 mol/l
Class :	Very soluble
Log S (Ali) :	0.08
Solubility :	186.0 mg/ml ; 1.2 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	29.4 mg/ml ; 0.189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.06

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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