N-Cyclohexyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Introduction

CAS No. :	313225-39-7	MDL No. :	MFCD00409970
Formula :	C17H19N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSCOVVWVKITOIE-UHFFFAOYSA-N
M.W :	293.37	Pubchem ID :	950387
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.35
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.89
TPSA :	55.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.01 mg/ml ; 0.0000342 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.84
Solubility :	0.00425 mg/ml ; 0.0000145 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00135 mg/ml ; 0.00000459 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine