tert-Butyl ((5-carbamoyl-1-methyl-1H-pyrazol-3-yl)methyl)(methyl)carbamate

Introduction

CAS No. :	1643141-19-8	MDL No. :	MFCD30566064
Formula :	C12H20N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WNVBTEJFIHFYRT-UHFFFAOYSA-N
M.W :	268.31	Pubchem ID :	117810339
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.58
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.0
TPSA :	90.45 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) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	-0.3
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	10.6 mg/ml ; 0.0395 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	6.49 mg/ml ; 0.0242 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	10.3 mg/ml ; 0.0384 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.47

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine