Boc-GABA-OH

Introduction

CAS No. :	57294-38-9	MDL No. :	MFCD00037313
Formula :	C9H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HIDJWBGOQFTDLU-UHFFFAOYSA-N
M.W :	203.24	Pubchem ID :	294894
Synonyms :	Boc-GABA-OH	Chemical Name :	Boc-GABA-OH

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.66
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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	15.1 mg/ml ; 0.0742 mol/l
Class :	Very soluble
Log S (Ali) :	-1.95
Solubility :	2.29 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	7.64 mg/ml ; 0.0376 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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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