Boc-Aoa-OH

Introduction

CAS No. :	42989-85-5	MDL No. :	MFCD01632027
Formula :	C7H13NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QBXODCKYUZNZCY-UHFFFAOYSA-N
M.W :	191.18	Pubchem ID :	2755974
Synonyms :		Chemical Name :	Boc-Aoa-OH

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.13
TPSA :	84.86 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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	-0.76
Consensus Log Po/w :	0.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	19.6 mg/ml ; 0.103 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	2.27 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.35
Solubility :	84.8 mg/ml ; 0.444 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

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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