tert-Butyl (trans-3-hydroxycyclobutyl)carbamate

Introduction

CAS No. :	389890-42-0	MDL No. :	MFCD09038209
Formula :	C9H17NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WSUMHFNEPOYLJM-UHFFFAOYSA-N
M.W :	187.24	Pubchem ID :	22594430
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.94
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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	9.71 mg/ml ; 0.0519 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	3.88 mg/ml ; 0.0207 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	23.2 mg/ml ; 0.124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

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

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