1174020-64-4|tert-Butyl 4-((1R,2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamido)pi

Introduction

CAS No. :	1174020-64-4	MDL No. :	MFCD30609552
Formula :	C17H28N4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXKJDJFTBGADNS-OLZOCXBDSA-N
M.W :	368.43	Pubchem ID :	45258964
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.96
TPSA :	102.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	-1.27
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	3.91 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	2.88 mg/ml ; 0.00782 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.41
Solubility :	144.0 mg/ml ; 0.391 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.01

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

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