N-Me-Ser(Tbu)-OH

Introduction

CAS No. :	197632-83-0	MDL No. :	MFCD02094572
Formula :	C8H17NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DLTSMSCPUUWYDX-LURJTMIESA-N
M.W :	175.23	Pubchem ID :	7010394
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.27
TPSA :	58.56 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) :	-8.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	-2.02
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	-1.99
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	-0.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.68
Solubility :	831.0 mg/ml ; 4.74 mol/l
Class :	Highly soluble
Log S (Ali) :	1.32
Solubility :	3620.0 mg/ml ; 20.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.09
Solubility :	14.1 mg/ml ; 0.0805 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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

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