(S)-tert-Butyl 3-formylmorpholine-4-carboxylate

Introduction

CAS No. :	218594-01-5	MDL No. :	MFCD11858434
Formula :	C10H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MOLHQYMJBRBXAN-MRVPVSSYSA-N
M.W :	215.24	Pubchem ID :	44182322
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.88
TPSA :	55.84 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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	17.1 mg/ml ; 0.0795 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	19.9 mg/ml ; 0.0922 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	43.8 mg/ml ; 0.204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

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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