2,7-Dichloro-alpha-[(dibutylamino)methyl]-9H-fluorene-4-methanol

Introduction

CAS No. :	69759-61-1	MDL No. :	MFCD12923306
Formula :	C23H29Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DALUOHFKVYCDCW-UHFFFAOYSA-N
M.W :	406.39	Pubchem ID :	432287
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.2
TPSA :	23.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.84
Log Po/w (XLOGP3) :	6.49
Log Po/w (WLOGP) :	6.18
Log Po/w (MLOGP) :	5.08
Log Po/w (SILICOS-IT) :	7.15
Consensus Log Po/w :	5.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.18
Solubility :	0.000267 mg/ml ; 0.000000656 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.78
Solubility :	0.0000676 mg/ml ; 0.000000166 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.75
Solubility :	0.000000719 mg/ml ; 0.0000000018 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.73

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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