1257850-88-6 (S)-tert-Butyl (morpholin-3-ylmethyl)carbamate

Introduction

CAS No. :	1257850-88-6	MDL No. :	MFCD17010138
Formula :	C10H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTGAMPLHQAGRIU-QMMMGPOBSA-N
M.W :	216.28	Pubchem ID :	44182328
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.39
TPSA :	59.59 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	23.1 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	21.6 mg/ml ; 0.1 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	2.64 mg/ml ; 0.0122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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