4-(3-(Trifluoromethyl)-3H-diazirin-3-yl)benzamide

Introduction

CAS No. :	1216997-96-4	MDL No. :	MFCD31922731
Formula :	C9H6F3N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GVPHOBKSUXHPRY-UHFFFAOYSA-N
M.W :	229.16	Pubchem ID :	67408070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.78
TPSA :	67.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.78 mg/ml ; 0.0034 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.337 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.132 mg/ml ; 0.000578 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
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