(2-(Trifluoromethoxy)phenyl)hydrazine hydrochloride

Introduction

CAS No. :	133115-76-1	MDL No. :	MFCD07782063
Formula :	C7H8ClF3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKJKYLCWAFIGNL-UHFFFAOYSA-N
M.W :	228.60	Pubchem ID :	19889891
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.3
TPSA :	47.28 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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.101 mg/ml ; 0.000442 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.036 mg/ml ; 0.000158 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.436 mg/ml ; 0.00191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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