(5-(1-Benzyl-1H-indazol-3-yl)furan-2-yl)methanol

Introduction

CAS No. :	170632-47-0	MDL No. :	MFCD06407798
Formula :	C19H16N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQQVFCKUDYMWGV-UHFFFAOYSA-N
M.W :	304.34	Pubchem ID :	5712
Synonyms :	YC-1	Chemical Name :	(5-(1-Benzyl-1H-indazol-3-yl)furan-2-yl)methanol

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.31
TPSA :	51.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0273 mg/ml ; 0.0000898 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.82
Solubility :	0.0458 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.55
Solubility :	0.0000848 mg/ml ; 0.000000279 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.08

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

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