Boc-Guanidine

Introduction

CAS No. :	219511-71-4	MDL No. :	MFCD07369706
Formula :	C6H13N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UMOZLQVSOVNSCA-UHFFFAOYSA-N
M.W :	159.19	Pubchem ID :	11378649
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	41.77
TPSA :	88.2 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-0.88
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	14.0 mg/ml ; 0.0882 mol/l
Class :	Very soluble
Log S (Ali) :	-2.21
Solubility :	0.975 mg/ml ; 0.00613 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	44.5 mg/ml ; 0.279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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