Boc-Val-Gly-OH

Introduction

CAS No. :	45233-75-8	MDL No. :	MFCD00134861
Formula :	C12H22N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWPKSNMGVTYXQQ-VIFPVBQESA-N
M.W :	274.31	Pubchem ID :	7014901
Synonyms :		Chemical Name :	Boc-Val-Gly-OH

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	69.09
TPSA :	104.73 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	5.28 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (Ali) :	-3.02
Solubility :	0.264 mg/ml ; 0.000963 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	9.04 mg/ml ; 0.033 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

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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