6-Amino-1,3-dimethyl-4-(4-(trifluoromethyl)phenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Introduction

CAS No. :	1637739-82-2	MDL No. :	MFCD28902198
Formula :	C16H13F3N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJCMHHSFXFMZAI-UHFFFAOYSA-N
M.W :	334.30	Pubchem ID :	77845606
Synonyms :		Chemical Name :	6-Amino-1,3-dimethyl-4-(4-(trifluoromethyl)phenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.88
TPSA :	76.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0238 mg/ml ; 0.0000711 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.51
Solubility :	0.0104 mg/ml ; 0.0000311 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.00847 mg/ml ; 0.0000254 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.78

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

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