9,9-Dimethyl-N-phenyl-9H-fluoren-2-amine

Introduction

CAS No. :	355832-04-1	MDL No. :	MFCD20040462
Formula :	C21H19N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFTRFDMRINNTSI-UHFFFAOYSA-N
M.W :	285.38	Pubchem ID :	18730177
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.93
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	5.96
Log Po/w (WLOGP) :	5.74
Log Po/w (MLOGP) :	4.92
Log Po/w (SILICOS-IT) :	5.31
Consensus Log Po/w :	5.03

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.84
Solubility :	0.000415 mg/ml ; 0.00000145 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.99
Solubility :	0.000293 mg/ml ; 0.00000103 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.51
Solubility :	0.000000876 mg/ml ; 0.0000000031 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

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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