tert-Butyl 3-benzylimidazolidine-1-carboxylate

Introduction

CAS No. :	623943-75-9	MDL No. :	MFCD24466955
Formula :	C15H22N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OSIWDWJGKVEDRT-UHFFFAOYSA-N
M.W :	262.35	Pubchem ID :	11436961
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.08
TPSA :	32.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	1.79
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) :	-2.95
Solubility :	0.293 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.376 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.163 mg/ml ; 0.000621 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.39

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

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