1353965-61-3 4-Iodocyclohexanamine hydrochloride

Introduction

CAS No. :	1353965-61-3	MDL No. :	MFCD21097944
Formula :	C6H13ClIN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYHRKYVNMVEQPD-UHFFFAOYSA-N
M.W :	261.53	Pubchem ID :	66569198
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.48
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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.295 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.743 mg/ml ; 0.00284 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	5.4 mg/ml ; 0.0207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.09

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

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