Fmoc-Tyr(Bzl)-OH

Introduction

CAS No. :	71989-40-7	MDL No. :	MFCD00065682
Formula :	C31H27NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REHSJSKPWIOKIJ-LJAQVGFWSA-N
M.W :	493.55	Pubchem ID :	14427834
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.16
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	140.64
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.38
Log Po/w (XLOGP3) :	6.11
Log Po/w (WLOGP) :	5.65
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	5.59
Consensus Log Po/w :	4.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.5
Solubility :	0.000155 mg/ml ; 0.000000314 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.67
Solubility :	0.0000105 mg/ml ; 0.0000000212 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.94
Solubility :	0.0000000572 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.45

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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