H-Asn-OtBu

Introduction

CAS No. :	25456-86-4	MDL No. :	MFCD00190755
Formula :	C8H16N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLLGKVRQXXHELH-YFKPBYRVSA-N
M.W :	188.22	Pubchem ID :	6995006
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.51
TPSA :	95.41 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) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	-0.93
Log Po/w (WLOGP) :	-0.47
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	-0.47
Consensus Log Po/w :	-0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.09
Solubility :	153.0 mg/ml ; 0.811 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	48.4 mg/ml ; 0.257 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	64.4 mg/ml ; 0.342 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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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