(1-Methyl-1H-indazol-4-yl)methanol

Introduction

CAS No. :	1092961-12-0	MDL No. :	MFCD11052641
Formula :	C9H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LYPYZKKPXUWCKT-UHFFFAOYSA-N
M.W :	162.19	Pubchem ID :	44119263
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.12
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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	2.8 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	14.3 mg/ml ; 0.0879 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.828 mg/ml ; 0.00511 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

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

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