1-(4,5-Dihydro-1H-1,5-methanobenzo[d]azepin-3(2H)-yl)-2,2,2-trifluoroethanone

Introduction

CAS No. :	230615-51-7	MDL No. :	MFCD11042282
Formula :	C13H12F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LMOTUASGGOAXPT-UHFFFAOYSA-N
M.W :	255.24	Pubchem ID :	21864732
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.38
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.183 mg/ml ; 0.000718 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.607 mg/ml ; 0.00238 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.082 mg/ml ; 0.000321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.61

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

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