3-Fluoro-2-iodoaniline hydrochloride

Introduction

CAS No. :	122455-37-2	MDL No. :	MFCD19982814
Formula :	C6H6ClFIN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HRLBFLFGNKLHQT-UHFFFAOYSA-N
M.W :	273.47	Pubchem ID :	20029092
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.49
TPSA :	26.02 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0501 mg/ml ; 0.000183 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.278 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.146 mg/ml ; 0.000532 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.91

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

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