Fmoc-Bip(4,4')-OH

Introduction

CAS No. :	199110-64-0	MDL No. :	MFCD00191198
Formula :	C30H25NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSGACONKQRJFGX-NDEPHWFRSA-N
M.W :	463.52	Pubchem ID :	2761797
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.13
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	135.09
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	6.27
Log Po/w (WLOGP) :	5.89
Log Po/w (MLOGP) :	4.41
Log Po/w (SILICOS-IT) :	5.64
Consensus Log Po/w :	5.07

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.58
Solubility :	0.000123 mg/ml ; 0.000000265 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.65
Solubility :	0.0000105 mg/ml ; 0.0000000226 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.82
Solubility :	0.0000000697 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.32

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

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