3',4',5'-Trifluoro-[1,1'-biphenyl]-2-amine

Introduction

CAS No. :	915416-45-4	MDL No. :	MFCD14603436
Formula :	C12H8F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FTIKVBVUYPQUBF-UHFFFAOYSA-N
M.W :	223.19	Pubchem ID :	44249263
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.16
TPSA :	26.02 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) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	4.62
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	4.01
Consensus Log Po/w :	3.63

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0455 mg/ml ; 0.000204 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.0983 mg/ml ; 0.000441 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.4
Solubility :	0.000887 mg/ml ; 0.00000397 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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