3-Iodo-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole

Introduction

CAS No. :	1309788-50-8	MDL No. :	MFCD26406997
Formula :	C9H13IN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZDWZKCXTTCFVQE-UHFFFAOYSA-N
M.W :	276.12	Pubchem ID :	58550406
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.09
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.052 mg/ml ; 0.000188 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.164 mg/ml ; 0.000596 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0243 mg/ml ; 0.0000879 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.61

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

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