tert-Butyl (3-amino-2-hydroxypropyl)carbamate

Introduction

CAS No. :	144912-84-5	MDL No. :	MFCD04118107
Formula :	C8H18N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LZNOKWJGNPKUSE-UHFFFAOYSA-N
M.W :	190.24	Pubchem ID :	10511887
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	48.95
TPSA :	84.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	-0.63
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	-0.56
Consensus Log Po/w :	0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.23
Solubility :	113.0 mg/ml ; 0.593 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	40.3 mg/ml ; 0.212 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	33.2 mg/ml ; 0.175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

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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