280111-50-4 Benzyl 4-(2-(tert-butoxycarbonyl)hydrazinyl)piperidine-1-carboxylate

Introduction

CAS No. :	280111-50-4	MDL No. :	MFCD12407285
Formula :	C18H27N3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KCELIGHSCQKNIR-UHFFFAOYSA-N
M.W :	349.42	Pubchem ID :	11573844
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.97
TPSA :	79.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.195 mg/ml ; 0.000558 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0376 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0393 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.6

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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