7H-Purin-6-amine phosphate

Introduction

CAS No. :	70700-30-0	MDL No. :	MFCD00035170
Formula :	C5H8N5O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CCHNOBQMQBSRHQ-UHFFFAOYSA-N
M.W :	233.12	Pubchem ID :	198277
Synonyms :		Chemical Name :	7H-Purin-6-amine phosphate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	50.35
TPSA :	168.05 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) :	-9.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.61
Log Po/w (XLOGP3) :	-2.18
Log Po/w (WLOGP) :	-0.99
Log Po/w (MLOGP) :	-2.46
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	-1.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	103.0 mg/ml ; 0.441 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	35.4 mg/ml ; 0.152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	3.91 mg/ml ; 0.0168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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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