H-N-Me-Leu-Obzl.TosOH

Introduction

CAS No. :	42807-66-9	MDL No. :	MFCD00083659
Formula :	C21H29NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQAGSSPEDLUVSS-ZOWNYOTGSA-N
M.W :	407.52	Pubchem ID :	56777371
Synonyms :		Chemical Name :	H-N-Me-Leu-Obzl.TosOH

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	110.41
TPSA :	101.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	4.53
Log Po/w (MLOGP) :	3.18
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	3.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.245 mg/ml ; 0.000602 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.152 mg/ml ; 0.000374 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.025 mg/ml ; 0.0000612 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.53

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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