Boc-DL-Ida-OH

Introduction

CAS No. :	56074-20-5	MDL No. :	MFCD00800351
Formula :	C9H15NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QPGIJQUTGABQLQ-UHFFFAOYSA-N
M.W :	233.22	Pubchem ID :	2755971
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.53
TPSA :	104.14 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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	-0.94
Consensus Log Po/w :	0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	22.6 mg/ml ; 0.0971 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	2.08 mg/ml ; 0.00892 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.32
Solubility :	486.0 mg/ml ; 2.08 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:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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