H-D-Trp-OBzl.HCl

Introduction

CAS No. :	22839-16-3	MDL No. :	MFCD00237293
Formula :	C18H19ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOKDMGOWZOTZRA-PKLMIRHRSA-N
M.W :	330.81	Pubchem ID :	44629900
Synonyms :		Chemical Name :	H-D-Trp-OBzl.HCl

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.17
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.13
TPSA :	68.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0133 mg/ml ; 0.0000401 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00358 mg/ml ; 0.0000108 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.98
Solubility :	0.000346 mg/ml ; 0.00000105 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine