6-Benzyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

Introduction

CAS No. :	1256353-14-6	MDL No. :	MFCD19689554
Formula :	C13H14N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GEVBPDWWIHZQOO-UHFFFAOYSA-N
M.W :	226.28	Pubchem ID :	72942425
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.23
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.36
TPSA :	55.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.67 mg/ml ; 0.0074 mol/l
Class :	Soluble
Log S (Ali) :	-1.53
Solubility :	6.73 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0176 mg/ml ; 0.0000776 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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

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