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

Introduction

CAS No. :	128886-91-9	MDL No. :	N/A
Formula :	C9H4F3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MAWONWOMXRJQJP-UHFFFAOYSA-N
M.W :	211.14	Pubchem ID :	14523928
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.4
TPSA :	48.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.223 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.104 mg/ml ; 0.00049 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.039 mg/ml ; 0.000185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P240-P242-P243-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P501	UN#:	2924
Hazard Statements:	H226-H314	Packing Group:	Ⅱ
GHS Pictogram:

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