tert-Butyl ((3R,4R)-4-aminotetrahydro-2H-pyran-3-yl)carbamate

Introduction

CAS No. :	1240390-36-6	MDL No. :	MFCD19105154
Formula :	C10H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FEECMUCDEXAFQK-SFYZADRCSA-N
M.W :	216.28	Pubchem ID :	68077633
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.38
TPSA :	73.58 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	22.7 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	13.6 mg/ml ; 0.0631 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	15.4 mg/ml ; 0.0713 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.4

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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