Boc-Aib-OH

Introduction

CAS No. :	30992-29-1	MDL No. :	MFCD00042973
Formula :	C9H17NO4	Boiling Point :	-
Linear Structure Formula :	H2O(C2H3NO)C2H4C5H8O2	InChI Key :	MFNXWZGIFWJHMI-UHFFFAOYSA-N
M.W :	203.24	Pubchem ID :	2733845
Synonyms :	2-((tert-Butoxycarbonyl)amino)-2-methylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.7
TPSA :	75.63 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	1.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	6.9 mg/ml ; 0.0339 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	1.04 mg/ml ; 0.00511 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	18.8 mg/ml ; 0.0925 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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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