(4-Iodophenyl)hydrazine

Introduction

CAS No. :	13116-27-3	MDL No. :	MFCD00052688
Formula :	C6H7IN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IQMLCMKMSBMMGR-UHFFFAOYSA-N
M.W :	234.04	Pubchem ID :	704591
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.37
TPSA :	38.05 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.76

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 :	0.169 mg/ml ; 0.000721 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.472 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.21 mg/ml ; 0.000897 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310+P330-P302+P352-P305+P351+P338+P310	UN#:	2811
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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