tert-Butyl (((tert-butoxycarbonyl)amino)(1H-pyrazol-1-yl)methylene)carbamate

Introduction

CAS No. :	152120-54-2	MDL No. :	MFCD01075122
Formula :	C14H22N4O4	Boiling Point :	-
Linear Structure Formula :	C3H3N2C(NOCOC(CH3)3)2H	InChI Key :	-
M.W :	310.35	Pubchem ID :	-
Synonyms :		Chemical Name :	tert-Butyl (((tert-butoxycarbonyl)amino)(1H-pyrazol-1-yl)methylene)carbamate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.47
TPSA :	94.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.134 mg/ml ; 0.000433 mol/l
Class :	Soluble
Log S (Ali) :	-4.77
Solubility :	0.00528 mg/ml ; 0.000017 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	1.43 mg/ml ; 0.00459 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.76

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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