4-(Trifluoromethyl)isoindoline hydrochloride

Introduction

CAS No. :	1203686-59-2	MDL No. :	MFCD10700141
Formula :	C9H9ClF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XTPDOTXDUZRPAQ-UHFFFAOYSA-N
M.W :	223.62	Pubchem ID :	67486328
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.94
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.184 mg/ml ; 0.000824 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.794 mg/ml ; 0.00355 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0289 mg/ml ; 0.000129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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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