tert-Butyl (1-(hydroxymethyl)cyclopropyl)carbamate

Introduction

CAS No. :	107017-73-2	MDL No. :	MFCD09749954
Formula :	C9H17NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HFMAZNJKNNRONT-UHFFFAOYSA-N
M.W :	187.24	Pubchem ID :	11286907
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.98
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	16.3 mg/ml ; 0.0868 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	7.05 mg/ml ; 0.0376 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	6.19 mg/ml ; 0.033 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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