1-(4-Chlorophenyl)-1H-pyrazol-3-ol

Introduction

CAS No. :	76205-19-1	MDL No. :	MFCD08459260
Formula :	C9H7ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DRENHOMDLNJDOG-UHFFFAOYSA-N
M.W :	194.62	Pubchem ID :	11356026
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.6
TPSA :	38.05 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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.128 mg/ml ; 0.000658 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.221 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.208 mg/ml ; 0.00107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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

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