152120-62-2 Benzyl (imino(1H-pyrazol-1-yl)methyl)carbamate

Introduction

CAS No. :	152120-62-2	MDL No. :	MFCD00274657
Formula :	C12H12N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	244.25	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.66
TPSA :	80.0 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.794 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.241 mg/ml ; 0.000987 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.164 mg/ml ; 0.000673 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

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

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