1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione hemiethane-1,2-diamine salt

Introduction

CAS No. :	317-34-0	MDL No. :	MFCD00013221
Formula :	C16H24N10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FQPFAHBPWDRTLU-UHFFFAOYSA-N
M.W :	420.43	Pubchem ID :	9433
Synonyms :	Phyllocontin	Chemical Name :	1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione hemiethane-1,2-diamine salt

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	111.42
TPSA :	197.4 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	-2.06
Log Po/w (WLOGP) :	-3.18
Log Po/w (MLOGP) :	-1.64
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	-0.86

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	12.5 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	11.6 mg/ml ; 0.0276 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	33.2 mg/ml ; 0.0789 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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