6-Aminopyrimidine-4-carboxylic hemisulfuric acid salt

Introduction

CAS No. :	2173116-22-6	MDL No. :	MFCD31619106
Formula :	C10H12N6O8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UBIYJLHMZHVHIA-UHFFFAOYSA-N
M.W :	376.30	Pubchem ID :	132472404
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	12.0
Num. H-bond donors :	6.0
Molar Refractivity :	81.01
TPSA :	261.18 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) :	-9.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.14
Log Po/w (XLOGP3) :	-1.95
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-2.56
Log Po/w (SILICOS-IT) :	-0.39
Consensus Log Po/w :	-1.22

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	25.6 mg/ml ; 0.068 mol/l
Class :	Very soluble
Log S (Ali) :	-3.01
Solubility :	0.366 mg/ml ; 0.000972 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	86.4 mg/ml ; 0.23 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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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