Z-Trp-OBzl

Introduction

CAS No. :	69876-37-5	MDL No. :	MFCD00191163
Formula :	C26H24N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHYCVEDLXBEKPC-DEOSSOPVSA-N
M.W :	428.48	Pubchem ID :	14102143
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.15
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	122.03
TPSA :	80.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.76
Log Po/w (XLOGP3) :	4.79
Log Po/w (WLOGP) :	4.45
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	5.0
Consensus Log Po/w :	4.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.27
Solubility :	0.00228 mg/ml ; 0.00000532 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.21
Solubility :	0.000264 mg/ml ; 0.000000616 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.91
Solubility :	0.000000532 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.72

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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