157327-52-1 6,7-Dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine dihydrochloride

Introduction

CAS No. :	157327-52-1	MDL No. :	MFCD22570224
Formula :	C6H10Cl2N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IDVFIDIYCKHAEX-UHFFFAOYSA-N
M.W :	209.08	Pubchem ID :	53438321
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.9
TPSA :	63.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.49 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	9.6 mg/ml ; 0.0459 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	2.85 mg/ml ; 0.0136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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

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