152120-61-1 N-Boc-1-Guanylpyrazole

Introduction

CAS No. :	152120-61-1	MDL No. :	MFCD00216663
Formula :	C9H14N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	210.23	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.63
TPSA :	82.5 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.68 mg/ml ; 0.00801 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.276 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	18.7 mg/ml ; 0.0889 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

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

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