4-Chloro-1H-indazol-5-ol

Introduction

CAS No. :	478834-25-2	MDL No. :	MFCD16659073
Formula :	C7H5ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGGVCALTHVTDBA-UHFFFAOYSA-N
M.W :	168.58	Pubchem ID :	22933783
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.13
TPSA :	48.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.383 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.562 mg/ml ; 0.00333 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.191 mg/ml ; 0.00114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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