N6-Cyclopropyl-9H-purine-2,6-diamine

Introduction

CAS No. :	120503-69-7	MDL No. :	MFCD12215664
Formula :	C8H10N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYWUSKBMXQERLH-UHFFFAOYSA-N
M.W :	190.21	Pubchem ID :	9815488
Synonyms :		Chemical Name :	N6-Cyclopropyl-9H-purine-2,6-diamine

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	52.89
TPSA :	92.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.31 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.35 mg/ml ; 0.00712 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.658 mg/ml ; 0.00346 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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