Z-Arg(Pbf)-OH.CHA

Introduction

CAS No. :	200190-89-2	MDL No. :	MFCD00237327
Formula :	C33H49N5O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	659.84	Pubchem ID :	-
Synonyms :		Chemical Name :	Z-Arg(Pbf)-OH.CHA

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.55
Num. rotatable bonds :	14
Num. H-bond acceptors :	9.0
Num. H-bond donors :	5.0
Molar Refractivity :	178.65
TPSA :	189.82 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.67
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	5.5
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	3.89

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.95
Solubility :	0.00738 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.42
Solubility :	0.00025 mg/ml ; 0.000000378 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.78
Solubility :	0.0000109 mg/ml ; 0.0000000164 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.68

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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