(3-(Trifluoromethyl)phenyl)hydrazine hydrochloride

Introduction

CAS No. :	3107-33-3	MDL No. :	MFCD00100503
Formula :	C7H8ClF3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XVVBLYYGZHLQDX-UHFFFAOYSA-N
M.W :	212.60	Pubchem ID :	2733310
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.62
TPSA :	38.05 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) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.116 mg/ml ; 0.000545 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0714 mg/ml ; 0.000336 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.226 mg/ml ; 0.00106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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

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