3-(3-(Trifluoromethyl)-3H-diazirin-3-yl)benzoic acid

Introduction

CAS No. :	176389-60-9	MDL No. :	MFCD27946223
Formula :	C9H5F3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CELVQYDOLLNPMB-UHFFFAOYSA-N
M.W :	230.14	Pubchem ID :	10878951
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.64
TPSA :	62.02 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.301 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0947 mg/ml ; 0.000412 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.219 mg/ml ; 0.000951 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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:

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