H-D-Ser(tBu)-OH

Introduction

CAS No. :	18783-53-4	MDL No. :	MFCD00077107
Formula :	C7H15NO3	Boiling Point :	-
Linear Structure Formula :	C3H5NO3C4H8H2	InChI Key :	DDCPKNYKNWXULB-RXMQYKEDSA-N
M.W :	161.20	Pubchem ID :	7004942
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.37
TPSA :	72.55 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) :	-8.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	-1.89
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	-2.32
Log Po/w (SILICOS-IT) :	-0.27
Consensus Log Po/w :	-0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.62
Solubility :	665.0 mg/ml ; 4.12 mol/l
Class :	Highly soluble
Log S (Ali) :	0.89
Solubility :	1240.0 mg/ml ; 7.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.29
Solubility :	83.1 mg/ml ; 0.515 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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

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