(9H-Fluoren-9-yl)methyl 1H-benzo[d][1,2,3]triazol-1-yl carbonate

Introduction

CAS No. :	82911-71-5	MDL No. :	MFCD00074939
Formula :	C21H15N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KNSPZTVPSAKHBN-UHFFFAOYSA-N
M.W :	357.36	Pubchem ID :	5236567
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.1
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.23
TPSA :	66.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	4.82
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	4.32
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.34
Solubility :	0.00164 mg/ml ; 0.00000459 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.94
Solubility :	0.000407 mg/ml ; 0.00000114 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.58
Solubility :	0.0000944 mg/ml ; 0.000000264 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.01

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P261-P210-P264-P280-P370+P378-P302+P352+P312	UN#:	1325
Hazard Statements:	H302+H312+H332-H315-H319-H228	Packing Group:	Ⅲ
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